Details of the Drug

General Information of Drug (ID: DMTK3DR)

Drug Name

R-82150

Synonyms

R 82150; R82150; NSC633810; 126320-77-2; CHEMBL46961; methyl(3-methylbut-2-enyl)[ ]thione; NSC-633810; AC1MHD28; SCHEMBL599870; BDBM1433; TIBO R82150; TIBO-R82150; DTXSID60155141; 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione; (5R)-5beta-Methyl-6-(3-methyl-2-butenyl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione; (+)-S-4,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-thione

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

287.4

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H21N3S
IUPAC Name: (11S)-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=CC=C3NC2=S
InChI: InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKey: WTTIBCHOELPGFK-LBPRGKRZSA-N

Cross-matching ID

PubChem CID: 3000236
CAS Number: 126320-77-2
TTD ID: D09SFH

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 800002478)
2	Kinetic interaction of human immunodeficiency virus type 1 reverse transcriptase with the antiviral tetrahydroimidazo[4,5,1-jk]-[1,4]-benzodiazepin... J Biol Chem. 1991 Aug 5;266(22):14232-6.
3	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
4	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
5	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
7	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
8	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
9	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.