6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]- , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.380378-81-4, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 380378-81-4 Cat. No.: D670992 Molecular Weight: 441.5 PubChem CID: 3010663

Synonyms

BILR-355 | BEMBRAMZGVDPMH-UHFFFAOYSA-N | BILR355 | CHEMBL1630842 | 2-Ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one | BILR 355 BS | BILR 355 | 11-ethyl-5-methyl-8

Storage

Room temperature

Specifications

Synonyms

BILR-355 | BEMBRAMZGVDPMH-UHFFFAOYSA-N | BILR355 | CHEMBL1630842 | 2-Ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2, 4, 9, 15-tetrazatricyclo[9.4.0.03, 8]pentadeca-1(11), 3(8), 4, 6, 12, 14-hexaen-10-one | BILR 355 BS | BILR 355 | 11-ethyl-5-methyl-8

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Product Properties

• ALogP: 2.8

Names and Identifiers

• Canonical Smiles: CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C
• IUPAC Name: 2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• InChIKey: BEMBRAMZGVDPMH-UHFFFAOYSA-N
• INCHI: 1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3
• Isomeric SMILES: CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C
• PubChem CID: 3010663
• Molecular Weight: 441.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Alkyldiarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Alkyldiarylamines
• Alternative Parents: Pyridodiazepines Quinolines and derivatives Alkyl aryl ethers 1,4-diazepines Pyridinium derivatives Imidolactams Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyldiarylamine - Pyrido-para-diazepine - Quinoline - Para-diazepine - Alkyl aryl ether - Pyridine - Pyridinium - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
• 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)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Homo sapiens (32628 Activities)

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Liver cytosol (144 Activities)

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Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

Human immunodeficiency virus 1 (70413 Activities)

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

Liver microsome (341 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 441.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 441.18 Da
• Monoisotopic Mass: 441.18 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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