Details of the Drug

General Information of Drug (ID: DMGEYJW)

Drug Name
Pyridine and pyrimidine derivative 1
Synonyms PMID28447479-Compound-1
Indication
Disease Entry ICD 11 Status REF
Fibrosis GA14-GC01 Patented [1]
Pain MG30-MG3Z Patented [1]
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H21FN4OS
IUPAC Name
3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
Canonical SMILES
C1CN(CC2=C1N=CN=C2CC3=CC=C(C=C3)F)C(=O)CCC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2
InChIKey
JGNVAVQZDSOAGO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71543359
TTD ID
D07UNH
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular lysophospholipase D (E-NPP2) TTSCIM2 ENPP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Autotaxin inhibitors: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):815-829.