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]
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) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
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
ChEBI ID
CHEMBL259850
CAS Number
487021-52-3
UNII
87KSH90Q6D
DrugBank ID
DB01950
TTD ID
D0A3MV
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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]
Molecular Interaction Atlas (MIA) 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.