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]
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
PubChem CID
23647241
TTD ID
D0SV1F

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.