General Information of Drug (ID: DMX6ZHQ)

Drug Name
3-(4-(o-toluidino)pyrimidin-2-ylamino)benzamide
Synonyms 2,4-dianilino pyrimidine, 8; CHEMBL400798; BDBM26151
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) 319.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H17N5O
IUPAC Name
3-[[4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
Canonical SMILES
CC1=CC=CC=C1NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N
InChI
InChI=1S/C18H17N5O/c1-12-5-2-3-8-15(12)22-16-9-10-20-18(23-16)21-14-7-4-6-13(11-14)17(19)24/h2-11H,1H3,(H2,19,24)(H2,20,21,22,23)
InChIKey
ZUJLZMHZCZZHLN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25138018
TTD ID
D08DVL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_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
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of Lck: indazoles as phenol isosteres with improved pharmacokinetics. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4363-8.