Darunavir Ethanolate - ≥99% , CAS No.635728-49-3

CAS: 635728-49-3 Cat. No.: D129325 Molecular Weight: 593.73 EC Number: 864-065-4 PubChem CID: 23725083

GRADE & PURITY ≥99%

Synonyms

[(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; ethanol; TMC114 | Darunavir monoethanolate | ((1S,2R)-3-(((4-AM

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Darunavir (DRV) is a nonpeptidic HIV protease inhibitor, used to treat HIV infection.

Specifications

Synonyms

[(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; ethanol; TMC114 | Darunavir monoethanolate | ((1S, 2R)-3-(((4-AM

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Darunavir ethanolate is an HIV protease inhibitor

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCO.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;ethanol
• InChIKey: QWSHKNICRJHQCY-VBTXLZOXSA-N
• INCHI: 1S/C27H37N3O7S.C2H6O/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;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1
• Isomeric SMILES: CCO.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
• PubChem CID: 23725083
• Molecular Weight: 593.73

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Primary aromatic amines Organosulfonamides Aminosulfonyl compounds Oxolanes Carbamate esters Secondary alcohols Oxacyclic compounds Acetals Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Aminobenzenesulfonamide - Phenylbutylamine - Amphetamine or derivatives - Benzenesulfonyl group - Furofuran - Aniline or substituted anilines - Primary aromatic amine - Organosulfonic acid amide - Oxolane - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Primary amine - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: 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: 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(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 119 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 593.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 593.277 Da
• Monoisotopic Mass: 593.277 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 856.000
• 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: 2

XLogP3