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]
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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

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]

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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.