Cephradine - Moligand™, ≥97% , Bacterial penicillin-binding protein inhibitor, CAS No.38821-53-3, Bacterial penicillin-binding protein inhibitor

CAS: 38821-53-3 Cat. No.: C103344 Molecular Weight: 349.4 EC Number: 254-137-8

GRADE & PURITY Moligand™, ≥97%

Synonyms

9YA6SX5S4D | AC-1409 | DTXSID4022785 | C74975 | Cefradina [INN-Spanish] | Cephradine [USAN:BAN] | Tox21_113488 | Velosef | BRN 6075388 | CEFRADINE [JAN] | KBio1_000739 | SQ 11436 | SQ-11436 | NCGC00263658-01 | VELOSEF '250' | CCG-208520 | Cefradine | Ceph

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

9YA6SX5S4D | AC-1409 | DTXSID4022785 | C74975 | Cefradina [INN-Spanish] | Cephradine [USAN:BAN] | Tox21_113488 | Velosef | BRN 6075388 | CEFRADINE [JAN] | KBio1_000739 | SQ 11436 | SQ-11436 | NCGC00263658-01 | VELOSEF '250' | CCG-208520 | Cefradine | Ceph

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Bacterial penicillin-binding protein inhibitor

Purity

≥97%

Product Properties

• ALogP: 0.4

Names and Identifiers

• Canonical Smiles: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
• INCHI: 1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
• Isomeric SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O
• WGK Germany: 2
• Molecular Weight: 349.4
• Reaxy-Rn: 630803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=630803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cephems 1,3-thiazines Tertiary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carboximidic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cephem - Meta-thiazine - Beta-lactam - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Amino acid - Lactam - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Dialkylthioether - Thioether - Hemithioaminal - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: cephalosporin

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)

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Associated Targets(non-human)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Listeria monocytogenes (2626 Activities)

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Candida albicans (78123 Activities)

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Slc15a2 Oligopeptide transporter, kidney isoform (114 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Cholinesterase (8742 Activities)

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Plasma (328 Activities)

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Slc22a5 Solute carrier family 22 member 5 (44 Activities)

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Slc15a1 Solute carrier family 15 member 1 (124 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 349.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 349.11 Da
• Monoisotopic Mass: 349.11 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 697.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Wenjuan Dong, Lu Wang, Rongrong Zhang, Chaochao Wen, Ren Su, Xiaojuan Gong, Wenting Liang.  (2023)  High luminescent N,S,P co-doped carbon dots for the fluorescence sensing of extreme acidity and folic acid.  DALTON TRANSACTIONS,  52  (19): (6551-6558).  [PMID:37185994] [10.1039/D3DT00560G]

2. Xuan Ma, Yue Wang, Wenting Wang, Jake Heinlein, Lisa D. Pfefferle, Xuemeng Tian.  (2023)  Strategic preparation of porous magnetic molecularly imprinted polymers via a simple and green method for high-performance adsorption and removal of meropenem.  TALANTA,      [PMID:36893497] [10.1016/j.talanta.2023.124419]

3. Jun-Jie ZHU, Qi-Sen HUANG, Sheng-Quan LIU, Wei-Jia DING, Ya-Hong XIONG, Chun-Yuan LI.  (2022)  Four new diphenyl ether derivatives from a mangrove endophytic fungus Epicoccum sorghinum.  Chinese Journal of Natural Medicines,      [PMID:35907652] [10.1016/S1875-5364(22)60171-7]

4. Junjie Zhu, Ziyang Li, Haihong Lu, Shengquan Liu, Weijia Ding, Jiazhong Li, Yahong Xiong, Chunyuan Li.  (2021)  New diphenyl ethers from a fungus Epicoccum sorghinum L28 and their antifungal activity against phytopathogens.  BIOORGANIC CHEMISTRY,      [PMID:34371373] [10.1016/j.bioorg.2021.105232]

5. Fengli Shao, Xu Zhang, Xiantao Sun, Jingge Shang.  (2021)  Antibiotic removal by activated biochar: performance, isotherm, and kinetic studies.  JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01932691.2020.1737106]

6. Yanan Yan, Lin Li, Huilin Zhang, Fangfang Du, Yating Meng, Shaomin Shuang, Ruibing Wang, Shengmei Song, Chuan Dong.  (2021)  Carbon dots for ratiometric fluorescence detection of morin.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:33819765] [10.1016/j.saa.2021.119751]

7. Xueqing Guo, Yang Liu, Wenjuan Dong, Qin Hu, Yong Li, Shaomin Shuang, Chuan Dong, Lishuai Cai, Xiaojuan Gong.  (2021)  Azithromycin detection in cells and tablets by N,S co-doped carbon quantum dots.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:33561684] [10.1016/j.saa.2021.119506]

8. Guo Feng, Zhu Zihan, Zheng Zhangqin, Jin Ying, Di Xiaoxuan, Xu Zhonghao, Guan Hongwei.  (2019)  Facile synthesis of highly efficient fluorescent carbon dots for tetracycline detection.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  27  (4): (4520-4527).  [PMID:31768961] [10.1007/s11356-019-06779-3]

9. Pengcheng Xing, Di Wu, Jingshuai Chen, Jiming Song, Changjie Mao, Yuanhao Gao, Helin Niu.  (2019)  A Cd-MOF as a fluorescent probe for highly selective, sensitive and stable detection of antibiotics in water.  ANALYST,  144  (8): (2656-2661).  [PMID:30843538] [10.1039/C8AN02442A]

10. Zhenbin Chen, Haohan Cai, Feng Huang, Zongping Wang, Yiqun Chen, Zizheng Liu, Pengchao Xie.  (2024)  Degradation of β-lactam antibiotics by Fe(III)/HSO3− system and their quantitative structure-activity relationship.  ENVIRONMENTAL RESEARCH,      [PMID:38986801] [10.1016/j.envres.2024.119577]

11. Chen De Xing, Long Yun Fei.  (2024)  Multifunctional Copper Nanoclusters for the Detection of pH and Berberine Hydrochloride.  JOURNAL OF FLUORESCENCE,      [PMID:39576459] [10.1007/s10895-024-04033-9]

12. Chen De Xing, Long Yun Fei.  (2025)  Acid red G stabilized blue fluorescent copper nanoclusters for the detection of tetracycline.  CHEMICAL PAPERS,      [PMID:] [10.1007/s11696-025-04244-9]

13. Sun Qian, Chen De Xing, Tao Yu Ting, Yang Xing Ping, Long Yun Fei.  (2025)  Preparation of Platinum Nanoclusters Using Acid Red G as a Stabilizer and Detection of Tetracycline.  JOURNAL OF ANALYTICAL CHEMISTRY,  80  (9): (1647-1655).  [PMID:] [10.1134/S1061934825700844]

14. Jiaxuan Liu, Wensi Ma, Xinyue Huang, Lei Jiang, Lin Yuan, Xiuling Ji, Yujiao Tu.  (2025)  Rapeseed oil residue-based fluorescent probes for bifunctional detection of Hg2+ and aureomycin hydrochloride.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114165]