Details of the Drug

General Information of Drug (ID: DMUPN01)

Drug Name

AR-A014418

Synonyms

487021-52-3; GSK-3beta Inhibitor VIII; 1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea; 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea; A Inhibitor VIII; N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA; UNII-87KSH90Q6D; AR-AO 14418; SN 4521; AR-A 014418; CHEMBL259850; 87KSH90Q6D; N-[(4-Methoxyphenyl)methyl]-N'-(5-nitro-2-thiazolyl)urea; AK175829; C12H12N4O4S; N-(4-Methoxybenzyl)-N& -(5-nitro-1,3-thiazol-2-yl)urea; AR 014418; GSK 3be

Indication

Disease Entry	ICD 11	Status	REF
Ovarian cancer	2C73	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

308.32

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C12H12N4O4S
IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
Canonical SMILES: COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-]
InChI: InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 448014
CAS Number: 487021-52-3
DrugBank ID: DB01950
TTD ID: D0A3MV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 alpha (GSK-3A)	TTRZQE3	GSK3A_HUMAN	Not Available	[1]
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.
2	Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models. Eur J Med Chem. 2009 Jun;44(6):2361-71.