Details of the Drug

General Information of Drug (ID: DMFBW1H)

Drug Name

CHIR-98023

Synonyms

CT-98014

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)

471.3

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H16Cl2N8O2
IUPAC Name: N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-(5-nitropyridin-2-yl)ethane-1,2-diamine
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2C3=NC=CN3)NCCNC4=NC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H16Cl2N8O2/c21-12-1-3-14(16(22)9-12)18-15(19-24-6-7-25-19)11-28-20(29-18)26-8-5-23-17-4-2-13(10-27-17)30(31)32/h1-4,6-7,9-11H,5,8H2,(H,23,27)(H,24,25)(H,26,28,29)
InChIKey: GUMBZKISKUIHJB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models. Eur J Med Chem. 2009 Jun;44(6):2361-71.