Details of the Drug

General Information of Drug (ID: DM2BKU8)

Drug Name

K00244

Synonyms

GSK-3 Inhibitor XIII; N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine; GSK3-XIII; K00244; 404828-08-6; CHEMBL359482; (5-Methyl-1H-pyrazol-3-yl)-(2-phenylquinazolin-4-yl)amine; CHEBI:78544; AC1O4WD1; SCHEMBL462877; GTPL5976; CTK4I3154; HMS3229I06; BDBM228657; BCP12434; BDBM50162083; ZINC16052235; IN1311; AKOS025394676; DB08454; CCG-101293; NCGC00387776-01; ACM404828086; RT-013126; N-(3-methyl-1H-pyrazol-5-yl)-2-phenylquinazolin-4-amine; (5-Methyl-1H-pyrazol-3-yl)-(2-phenyl-quinazolin-4-yl)-amine

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

301.3

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H15N5
IUPAC Name: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
Canonical SMILES: CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
InChI: InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
InChIKey: JYCUVOXSZBECAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6419766
ChEBI ID: CHEBI:78544
DrugBank ID: DB08454
TTD ID: D0Q7TO

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aurora kinase C (AURKC)	TTLYXIT	AURKC_HUMAN	Inhibitor	[1]
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[1]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	The discovery of the potent aurora inhibitor MK-0457 (VX-680). Bioorg Med Chem Lett. 2009 Jul 1;19(13):3586-92.