Telinavir , HIV-1 protease inhibitor, CAS No.143224-34-4, HIV-1 protease inhibitor

CAS: 143224-34-4 Cat. No.: T670981 Molecular Weight: 604.7

Synonyms

Telinavir | (Hydroxyethyl)urea Isostere deriv. 11 | Telinavir [USAN:INN] | N-tert-Butyl-N'-isobutyl-N'-[2(R)-hydroxy-4-phenyl-3(S)-[4-amino-1,4-dioxo-2(S)-(2-quinolinylcarboxamido)butylamino]butyl]urea | NSC670881 | (2R)-N-[(2S)-4-[tert-butylcarbamoyl(2-m

Storage

Room temperature

Specifications

Synonyms

Telinavir | (Hydroxyethyl)urea Isostere deriv. 11 | Telinavir [USAN:INN] | N-tert-Butyl-N'-isobutyl-N'-[2(R)-hydroxy-4-phenyl-3(S)-[4-amino-1, 4-dioxo-2(S)-(2-quinolinylcarboxamido)butylamino]butyl]urea | NSC670881 | (2R)-N-[(2S)-4-[tert-butylcarbamoyl(2-m

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

HIV-1 protease inhibitor

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C
• IUPAC Name: (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• InChIKey: ZILOOGIOHVCEKS-HZFUHODCSA-N
• INCHI: 1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1
• Isomeric SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C
• Molecular Weight: 604.7
• Reaxy-Rn: 5915081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5915081&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 Asparagine 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: Asparagine and derivatives
• Alternative Parents: Quinoline carboxamides N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylbutylamines Amphetamines and derivatives Pyridinecarboxylic acids and derivatives 2-heteroaryl carboxamides N-acyl amines Heteroaromatic compounds Ureas Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Asparagine or derivatives - N-acyl-alpha amino acid or derivatives - Quinoline-2-carboxamide - Alpha-amino acid amide - Phenylbutylamine - Amphetamine or derivatives - Quinoline - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Pyridine - Benzenoid - Fatty acyl - Heteroaromatic compound - Urea - Primary carboxylic acid amide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

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

protease Human rhinovirus A protease (1343 Activities)

Discover Target: protease

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

Protease (18 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 604.700 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 604.337 Da
• Monoisotopic Mass: 604.337 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 963.000
• 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