Details of the Drug

General Information of Drug (ID: DM60AJ2)

Drug Name
2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE
Synonyms
31609-42-4; 2-Phenylamino-4-Methyl-5-Acetyl Thiazole; 5-acetyl-4-methyl-2-(phenylamino)thiazole; 2-phenylamino-4-methyl-5-acetylthiazole; CHEMBL1235108; 1-(4-Methyl-2-(phenylamino)thiazol-5-yl)ethanone; 5-Acetyl-4-methyl-2-(phenylamino)-1,3-thiazole; 1-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethanone; Ethanone,1-[4-methyl-2-(phenylamino)-5-thiazolyl]-; 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone; 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one; 5-acetyl-4-methyl-2-phenylamino-thiazole; 2vba; AC1LEGRW
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) 232.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H12N2OS
IUPAC Name
1-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethanone
Canonical SMILES
CC1=C(SC(=N1)NC2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
InChIKey
UIIUOFPGDKBCEZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
735838
ChEBI ID
CHEMBL1235108
CAS Number
31609-42-4
DrugBank ID
DB08359
TTD ID
D0V1EK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium 3-oxoacyl-[acyl-carrier-protein] synthase 1 (MycB kasA) TTPH97Y FAB1_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.