Details of the Drug

General Information of Drug (ID: DM3OB4T)

Drug Name
SCHEMBL16322760
Synonyms SCHEMBL16322760
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 477.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C24H21F2N7O2
IUPAC Name
1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile
Canonical SMILES
CCOC1=CC(=C(C(=C1)F)CN2C(=C(C(=N2)C3=NC=C(C(=N3)NC4=CC=NC=C4)OC)C#N)C)F
InChI
InChI=1S/C24H21F2N7O2/c1-4-35-16-9-19(25)18(20(26)10-16)13-33-14(2)17(11-27)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31)
InChIKey
VNVLBWOVSDGPGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86580570
ChEBI ID
CHEMBL5924580
TTD ID
D01EUT
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.