Details of the Drug

General Information of Drug (ID: DMWS7O9)

Drug Name

PMID23099093C17d

Synonyms

GTPL8196; ZINC95559591; BDBM50401900

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)

450.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H34N6O2
IUPAC Name: N-[3-[[5-cyclopropyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
Canonical SMILES: C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=C(C=C4)N5CCOCC5
InChI: InChI=1S/C25H34N6O2/c32-24(19-3-1-4-19)27-12-2-11-26-23-22(18-5-6-18)17-28-25(30-23)29-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h7-10,17-19H,1-6,11-16H2,(H,27,32)(H2,26,28,29,30)
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase (IKK)	TTRPDBG	NOUNIPROTAC	Inhibitor	[1]
Microtubule affinity regulating kinase 3 (MARK3)	TT3DCYJ	MARK3_HUMAN	Inhibitor	[1]
NF-kappa-B-activating kinase (TBK1)	TTH5TC2	TBK1_HUMAN	Inhibitor	[1]
TGF-beta-activated kinase 1 (MAP3K7)	TTJQT60	M3K7_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
Microtubule affinity regulating kinase 3 (MARK3)	DTT	MARK3	2.18E-06	0.13	0.48

Molecular Expression Atlas (MEA)

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References

1	Synthesis and structure-activity relationships of a novel series of pyrimidines as potent inhibitors of TBK1/IKKepsilon kinases. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7169-73.