Details of the Drug

General Information of Drug (ID: DMQARW2)

Drug Name
SCHEMBL16365841
Synonyms SCHEMBL16365841
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 542.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C26H25F3N6O4
IUPAC Name
ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
Canonical SMILES
CCOC1=CC(=C(C(=C1)F)CN2C(=C(C(=N2)C3=NC=C(C(=N3)NC4=C(C=NC=C4)C(=O)OCC)OC)F)C)F
InChI
InChI=1S/C26H25F3N6O4/c1-5-38-15-9-18(27)17(19(28)10-15)13-35-14(3)22(29)23(34-35)25-31-12-21(37-4)24(33-25)32-20-7-8-30-11-16(20)26(36)39-6-2/h7-12H,5-6,13H2,1-4H3,(H,30,31,32,33)
InChIKey
GCVMXSOKVYMCOA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86580571
ChEBI ID
CHEMBL5807161
TTD ID
D0I3PZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
BUB1 mitotic checkpoint serine/threonine kinase (BUB1) TT78309 BUB1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Substituted benzylpyrazoles. US9765058.