Details of the Drug

General Information of Drug (ID: DM4WJHY)

Drug Name

R-82913

Synonyms

9-Cl-Tibo; R-82913; 9-Cmbib; r82913; R 82913; UNII-4FOI87E52P; 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE; NSC 637653; CHEMBL293498; 4FOI87E52P; 126347-69-1; 9-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione; 4,5,6,7-Tetrahydro-9-chloro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepin-2-(1H)-thione; TB9; Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

321.9

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H20ClN3S
IUPAC Name: (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Canonical SMILES: C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3NC2=S)Cl
InChI: InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N

Cross-matching ID

PubChem CID: 3000237
CAS Number: 126347-69-1
UNII: 4FOI87E52P
DrugBank ID: DB08598
TTD ID: D0V6HS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001064)
2	A TIBO derivative, R82913, is a potent inhibitor of HIV-1 reverse transcriptase with heteropolymer templates. Antiviral Res. 1991 Oct;16(3):257-66.