Details of the Drug

General Information of Drug (ID: DM3B1CE)

Drug Name
4-phenylthiazole-2-thiol
Synonyms
4-Phenylthiazole-2-thiol; 2103-88-0; 2-Mercapto-4-phenylthiazole; 4-Phenyl-2-thiazolethiol; 4-Phenyl-1,3-thiazole-2-thiol; 2(3H)-Thiazolethione, 4-phenyl-; 4-Phenyl-2-mercaptothiazole; 4-Thiazoline-2-thione, 4-phenyl-; 2-Thiazolethiol, 4-phenyl-; 4-phenyl-thiazole-2-thiol; CHEMBL571436; 4-Phenylthiazole-2(3H)-thione; NSC 678; CYCKHTAVNBPQDB-UHFFFAOYSA-N; EINECS 218-274-7; 4-phenyl-3H-1,3-thiazole-2-thione; NSC678; zlchem 830; AC1MHDCC; ACMC-1CJ8W; 2-mercapto-4-phenylthiazol; MLS001006837; SCHEMBL178051; SCHEMBL11460891
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) 193.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H7NS2
IUPAC Name
4-phenyl-3H-1,3-thiazole-2-thione
Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=S)N2
InChI
InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKey
CYCKHTAVNBPQDB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3000729
ChEBI ID
CHEMBL571436
CAS Number
2103-88-0
TTD ID
D02SRL
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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) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Rational design of indoleamine 2,3-dioxygenase inhibitors. J Med Chem. 2010 Feb 11;53(3):1172-89.