PF-07321332 - Moligand™, ≥99% , CAS No.2628280-40-8

CAS: 2628280-40-8 Cat. No.: P406646 Molecular Weight: 499.53 EC Number: 881-018-3 PubChem CID: 155903259

GRADE & PURITY Moligand™, ≥99%

Synonyms

BDBM496902 | 2628280-40-8 | (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | SCHEMBL24108848 | (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BDBM496902 | 2628280-40-8 | (1R, 2S, 5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6, 6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | SCHEMBL24108848 | (1R, 2S, 5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Product Properties

• HBD Count: 3
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504773696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773696
• Canonical Smiles: CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• InChIKey: LIENCHBZNNMNKG-OJFNHCPVSA-N
• INCHI: 1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
• Isomeric SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C
• PubChem CID: 155903259
• Molecular Weight: 499.53

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: Valine and derivatives Alpha amino acid amides Piperidinecarboxamides N-acylpiperidines N-acylpyrrolidines Tertiary carboxylic acid amides Pyrrolines Cyclic carboximidic acids Lactims Propargyl-type 1,3-dipolar organic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Piperidinecarboxamide - 2-piperidinecarboxamide - N-acyl-piperidine - N-acylpyrrolidine - Piperidine - Cyclic carboximidic acid - Tertiary carboxylic acid amide - Pyrroline - Pyrrolidine - Lactim - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - 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: Not available

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)

HEK-293T (167025 Activities)

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Associated Targets(non-human)

Vero (26788 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Middle East respiratory syndrome-related coronavirus (220 Activities)

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SARS-CoV-2 (38078 Activities)

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SARS-CoV (424 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 499.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 499.241 Da
• Monoisotopic Mass: 499.241 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 964.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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. Fenglun Zhao, Zheng Xiang, Junping Han, Jie Pan, Yuchen Qu, Kai Fan, Zhiqiang Wu, Delai Xu, Yunli Yu, Zhu Shen, Cunjin Su.  (2023)  Simultaneous quantification of nirmatrelvir/ritonavir in human serum by LC–HRMS.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:37839266] [10.1016/j.jpba.2023.115796]

2. Zong-liang Xu, Cheng-jian Li, Xian Qian, Hu Duan, Jin Zhou, Qian-qian Zhang, Xin Dong, Liang Zhao.  (2024)  A validated LC-MS/MS method for determination of six Anti-SARS-CoV-2 drugs in plasma and its application for a pharmacokinetic study in rats.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:38341953] [10.1016/j.jchromb.2024.124038]

3. Ma Zhiyuan, Bai Mengru, Shen Shuying, Zhou Junshan, Dong Rong, Zhang Jiangjun, Weng Yayun, Li Li, Li Yongchen, Liu Dan, Yan Wei, Lin Nengming, Xia Jianmei.  (2025)  Real-world Plasma Exposure of Nirmatrelvir/Ritonavir in Chinese Hospitalized Patients With COVID-19: A Multicenter Retrospective Study.  THERAPEUTIC DRUG MONITORING,      [PMID:39882748] [10.1097/FTD.0000000000001305]