Details of the Drug

General Information of Drug (ID: DML20N9)

Drug Name
A-80040
Synonyms CHEMBL378186; A-80040; SCHEMBL16705052; BDBM50189633
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) 395.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H17N3O4S
IUPAC Name
1-hydroxy-1-[4-[2-(4-phenoxyphenoxy)-1,3-thiazol-5-yl]but-3-yn-2-yl]urea
Canonical SMILES
CC(C#CC1=CN=C(S1)OC2=CC=C(C=C2)OC3=CC=CC=C3)N(C(=O)N)O
InChI
InChI=1S/C20H17N3O4S/c1-14(23(25)19(21)24)7-12-18-13-22-20(28-18)27-17-10-8-16(9-11-17)26-15-5-3-2-4-6-15/h2-6,8-11,13-14,25H,1H3,(H2,21,24)
InChIKey
MCMUCDFOFIZPSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11675600
ChEBI ID
CHEMBL378186
TTD ID
D0IY5Y
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetyl-CoA carboxylase 2 (ACACB) TTY84UG ACACB_HUMAN Inhibitor [1]
Plasmodium Acetyl-CoA carboxylase 1 (Malaria ACC1) TTYAWV0 Q9U752_PLAFA Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and structure-activity relationships of N-{3-[2-(4-alkoxyphenoxy)thiazol-5-yl]-1- methylprop-2-ynyl}carboxy derivatives as selective acet... J Med Chem. 2006 Jun 29;49(13):3770-3.