Details of the Drug

General Information of Drug (ID: DMERZHK)

Drug Name

3-(1H-Imidazol-4-yl)benzenethiol

Synonyms

3-(1H-Imidazol-4-yl)benzenethiol; 1048983-24-9; CHEMBL446387; SCHEMBL1501883; BDBM24665; 3-(1H-imidazol-4-yl)benzene-1-thiol; 3-(1H-imidazol-4-yl)benzenethiol, 17

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)

176.24

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H8N2S
IUPAC Name: 3-(1H-imidazol-5-yl)benzenethiol
Canonical SMILES: C1=CC(=CC(=C1)S)C2=CN=CN2
InChI: InChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
InChIKey: GZDISEVTMUIDGB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24971327
TTD ID: D0G0EE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure based development of phenylimidazole-derived inhibitors of indoleamine 2,3-dioxygenase. J Med Chem. 2008 Aug 28;51(16):4968-77.