Details of the Drug

General Information of Drug (ID: DME0HPA)

Drug Name

2-(2-phenoxypyrimidin-4-ylamino)benzoic acid

Synonyms

4-anilinopyrimidine 6g; CHEMBL244626; BDBM15985; 2-[(2-phenoxypyrimidin-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)

307.3

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H13N3O3
IUPAC Name: 2-[(2-phenoxypyrimidin-4-yl)amino]benzoic acid
Canonical SMILES: C1=CC=C(C=C1)OC2=NC=CC(=N2)NC3=CC=CC=C3C(=O)O
InChI: InChI=1S/C17H13N3O3/c21-16(22)13-8-4-5-9-14(13)19-15-10-11-18-17(20-15)23-12-6-2-1-3-7-12/h1-11H,(H,21,22)(H,18,19,20)
InChIKey: MQQUMLXYIRSXSZ-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.