Darunavir - Moligand™, ≥98% , Human immunodeficiency virus type 1 protease inhibitor, CAS No.206361-99-1, Human immunodeficiency virus type 1 protease inhibitor

CAS: 206361-99-1 Cat. No.: D125841 분자식: C₂₇H₃₇N₃O₇S 분자량: 547.66 EC 번호: 606-590-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

AIDS073035 | s5250 | NCGC00168773-01 | BCP0726000058 | BDBM8125 | Darunavirum [INN-Latin] | HSDB 7788 | 2ien | Darunavir [USAN:INN:BAN] | 2f8g | 4ll3 | CJBJHOAVZSMMDJ-HEXNFIEUSA-N | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobuty

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

HIV-1 antiviral structurally similar to amprenavir. Second generation HIV-1-protease inhibitor.
Darunavir(TMC114) is an HIV protease inhibitor. An antiviral agent

Specifications

동의어

AIDS073035 | s5250 | NCGC00168773-01 | BCP0726000058 | BDBM8125 | Darunavirum [INN-Latin] | HSDB 7788 | 2ien | Darunavir [USAN:INN:BAN] | 2f8g | 4ll3 | CJBJHOAVZSMMDJ-HEXNFIEUSA-N | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobuty

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Highly potent HIV protease inhibitor (IC50= 3 - 6 nM, depending on laboratory HIV-1 strain). Displays activity in cells infected with clinical HIV-1 strains shown to have resistance to other protease inhibitors.The product is only used for biomedical rese

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Human immunodeficiency virus type 1 protease inhibitor

순수함

≥98%

제품 특성

• ALogP: 2.9

이름과 식별자

• Pubchem Sid: 504757858
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757858
• 정식 스마일: CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
• INCHI: 1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
• 이성체 SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
• WGK 독일: 3
• 분자량: 547.66
• Reaxy-Rn: 22907710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22907710&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Phenylbutylamines Amphetamines and derivatives Benzenesulfonyl compounds Aniline and substituted anilines Furofurans Organosulfonamides Tetrahydrofurans Aminosulfonyl compounds Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Oxacyclic compounds Acetals Carbonyl compounds Organic oxides Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzenesulfonamide - Phenylbutylamine - Amphetamine or derivatives - Benzenesulfonyl group - Furofuran - Aniline or substituted anilines - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tetrahydrofuran - Carbamic acid ester - Aminosulfonyl compound - Secondary alcohol - Carbonic acid derivative - Oxacycle - Organoheterocyclic compound - Acetal - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary amine - Organopnictogen compound - Carbonyl group - Amine - Organic nitrogen compound - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• External Descriptors: carbamate ester - sulfonamide - furofuran

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

관련 대상(인간)

F2 Tclin Thrombin (11687 Activities)

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

ESR1 Tclin Estrogen receptor alpha (17718 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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 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)

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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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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 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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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 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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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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

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

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

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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

PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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

HRH3 Tclin Histamine H3 receptor (10389 Activities)

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

KCND3 Tclin Voltage-gated potassium channel subunit Kv4.3 (100 Activities)

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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

Homo sapiens (32628 Activities)

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MT2 (2907 Activities)

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MT4 (17854 Activities)

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HepG2 (196354 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

GMNN Tbio Geminin (128009 Activities)

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KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

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

HEK-293T (167025 Activities)

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관련 대상(비인간)

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

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

Abcb1b P-glycoprotein 1 (174 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

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Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus 2 (5592 Activities)

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Human immunodeficiency virus (3636 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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Protease (18 Activities)

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Liver microsome (341 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 54.77, Max Conc. mM: 100
• 녹는점(°C): 74-76°C
• 분자량: 547.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 547.235 Da
• Monoisotopic Mass: 547.235 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 853.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

참고 문헌

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. Dai Tianming, Wang Min, Wang Pengzhen, Dai Libing, Dai Renke, Meng Qingqi.  (2021)  Inhibition effects of eight anti-coronavirus drugs on glycosides metabolism and glycosidases in human gut microflora.  PHARMAZIE,  76  (5): (195-201).  [PMID:33964992] [10.1691/ph.2021.01005]