Details of the Drug

General Information of Drug (ID: DM6F8DM)

Drug Name

CT-98024

Synonyms

556813-39-9; N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine; CHEMBL1080901; CHIR-98024; N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine; NDFXSHIIGXVOKT-UHFFFAOYSA-N; SCHEMBL4394521; CTK8E8250; DTXSID90433308; MolPort-006-393-166; BCP13710; BDBM50313013; ABP000489; ZINC44136098; AKOS016011284; KB-76042; CHIR98014(CT98014)/; AK120785; RT-011992; AX8246201; AJ-109287; FT-0664506; Z-3284

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)

486.3

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H17Cl2N9O2
IUPAC Name: 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2C3=NC=CN3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N
InChI: InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
InChIKey: NDFXSHIIGXVOKT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9957049
CAS Number: 556813-39-9
TTD ID: D0Q3KS

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)

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	Discovery of potent and bioavailable GSK-3beta inhibitors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1693-6.