Details of the Drug

General Information of Drug (ID: DMB3HI4)

Drug Name

1-(2-(benzo[b]thiophen-4-yl)ethyl)-1H-imidazole

Synonyms

CHEMBL460382; Benzo[b]thiophene 32; BDBM10038; ZINC13808220; 1-[2-(1-benzothiophen-4-yl)ethyl]-1H-imidazole; 4-[2-(1H-Imidazole-1-yl)ethyl]benzo[b]thiophene

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

228.31

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H12N2S
IUPAC Name: 1-[2-(1-benzothiophen-4-yl)ethyl]imidazole
Canonical SMILES: C1=CC(=C2C=CSC2=C1)CCN3C=CN=C3
InChI: InChI=1S/C13H12N2S/c1-2-11(4-7-15-8-6-14-10-15)12-5-9-16-13(12)3-1/h1-3,5-6,8-10H,4,7H2
InChIKey: ZEWHOUCPWZPPGK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10537337
TTD ID: D01IJX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.