Details of the Drug

General Information of Drug (ID: DM4KS27)

Drug Name

2-(2-(pentyloxy)pyrimidin-4-ylamino)benzoic acid

Synonyms

4-anilinopyrimidine 6c; CHEMBL242701; BDBM15981; 2-{[2-(pentyloxy)pyrimidin-4-yl]amino}benzoic acid

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)

301.34

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H19N3O3
IUPAC Name: 2-[(2-pentoxypyrimidin-4-yl)amino]benzoic acid
Canonical SMILES: CCCCCOC1=NC=CC(=N1)NC2=CC=CC=C2C(=O)O
InChI: InChI=1S/C16H19N3O3/c1-2-3-6-11-22-16-17-10-9-14(19-16)18-13-8-5-4-7-12(13)15(20)21/h4-5,7-10H,2-3,6,11H2,1H3,(H,20,21)(H,17,18,19)
InChIKey: QOFCYNIGWDGPEN-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.