Details of the Drug

General Information of Drug (ID: DM2QN0S)

Drug Name
R-87027
Synonyms
Tivirapine; UNII-7WP69N3Y3Y; 8-Chloro-TIBO; 137332-54-8; CHEMBL58711; 7WP69N3Y3Y; NSC636661; 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE; R-87027; Tivirapine [INN]; Tivirapin; 1uwb; NSC-636661; NSC 636661; 8-ClTIBO; 8-Cl-TIBO; AC1MHD41; TBO 8; SCHEMBL377308; TIBO R86183; DTXSID00160138; TBO 8; TIBO R86183; BDBM50369418; DB08600; R86183; (5R)-5beta-Methyl-6-(3-methyl-2-butenyl)-8-chloro-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
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) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H20ClN3S
IUPAC Name
(11S)-7-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Canonical SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)Cl)NC2=S
InChI
InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKey
ZNFFMCYSMBXZQU-NSHDSACASA-N
Cross-matching ID
PubChem CID
3000323
CAS Number
137332-54-8
DrugBank ID
DB08600
TTD ID
D08ZZJ

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method. J Med Chem. 1998 Dec 17;41(26):5272-86.