Details of the Drug

General Information of Drug (ID: DMZA8M7)

Drug Name

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

Synonyms

4-anilinopyrimidine 7a; CHEMBL394869; BDBM15986; AKOS029246132; 2-{[2-(butylamino)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)

286.33

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H18N4O2
IUPAC Name: 2-[[2-(butylamino)pyrimidin-4-yl]amino]benzoic acid
Canonical SMILES: CCCCNC1=NC=CC(=N1)NC2=CC=CC=C2C(=O)O
InChI: InChI=1S/C15H18N4O2/c1-2-3-9-16-15-17-10-8-13(19-15)18-12-7-5-4-6-11(12)14(20)21/h4-8,10H,2-3,9H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKey: FSZJHCURVIQYSG-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.