Details of the Drug

General Information of Drug (ID: DMFS2V9)

Drug Name
BIC1
Synonyms
CHEMBL1738777; 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione; 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione; BIC1; AC1LDQIR; TimTec1_003670; Oprea1_027553; 433249-32-2; GTPL7510; SCHEMBL8248939; ZINC34355; MolPort-000-901-027; HMS1544G18; BDBM50365462; STK767484; AKOS003573654; MCULE-4889087096; 1-[2-(1h-benzimidazol-2-ylthio)ethyl]-1,3-dihydro-3-methyl-2h-benzimidazole-2-thione; ST049583; KB-258991; SR-01000537551; SR-01000537551-1; BRD-K75297647-001-01-4
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H16N4S2
IUPAC Name
1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methylbenzimidazole-2-thione
Canonical SMILES
CN1C2=CC=CC=C2N(C1=S)CCSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)
InChIKey
KDPSGIFCBZTBEZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
672548
ChEBI ID
CHEMBL1738777
TTD ID
D0T3AT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain-containing protein 2 (BRD2) TTDP48B BRD2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Bromodomain-containing protein 2 (BRD2) DTT BRD2 6.53E-02 -0.05 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Real-time imaging of histone H4K12-specific acetylation determines the modes of action of histone deacetylase and bromodomain inhibitors. Chem Biol. 2011 Apr 22;18(4):495-507.