Details of the Drug

General Information of Drug (ID: DMLTU3J)

Drug Name
2-(2-butoxypyrimidin-4-ylamino)benzoic acid
Synonyms 2-[(2-butoxypyrimidin-4-yl)amino]benzoic Acid; 4-anilinopyrimidine 1; AC1LZD2G; CHEMBL242488; BDBM15977; MolPort-002-549-430; ZINC2272106; STL297947; AKOS003630983; MCULE-6330252818
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) 287.31
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H17N3O3
IUPAC Name
2-[(2-butoxypyrimidin-4-yl)amino]benzoic acid
Canonical SMILES
CCCCOC1=NC=CC(=N1)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H17N3O3/c1-2-3-10-21-15-16-9-8-13(18-15)17-12-7-5-4-6-11(12)14(19)20/h4-9H,2-3,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKey
YTFVMUTWNFDKIY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1897784
TTD ID
D08IOV

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.