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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.