Details of the Drug

General Information of Drug (ID: DMB4W68)

Drug Name

2-(2-sec-butoxypyrimidin-4-ylamino)benzoic acid

Synonyms

CHEMBL242702

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)

287.31

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H17N3O3
IUPAC Name: 2-[(2-butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
Canonical SMILES: CCC(C)OC1=NC=CC(=N1)NC2=CC=CC=C2C(=O)O
InChI: InChI=1S/C15H17N3O3/c1-3-10(2)21-15-16-9-8-13(18-15)17-12-7-5-4-6-11(12)14(19)20/h4-10H,3H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKey: XCPPZXZCQFKXQJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_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
Stress-activated protein kinase JNK1 (JNK1)	DTT	MAPK8	1.48E-07	1.2	2.27

Molecular Expression Atlas (MEA)

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References

1	Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies. Bioorg Med Chem Lett. 2007 Feb 1;17(3):668-72.