Details of the Drug

General Information of Drug (ID: DMC7PTY)

Drug Name
SCHEMBL17766424
Synonyms SCHEMBL17766424
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 481.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C24H25F2N7O2
IUPAC Name
2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
Canonical SMILES
CCOC1=CC(=C(C(=C1)F)CN2C=C(C(=N2)C3=NC=C(C(=N3)NC4=CC=NC=C4)OC)N(C)C)F
InChI
InChI=1S/C24H25F2N7O2/c1-5-35-16-10-18(25)17(19(26)11-16)13-33-14-20(32(2)3)22(31-33)24-28-12-21(34-4)23(30-24)29-15-6-8-27-9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,28,29,30)
InChIKey
TYXHNCNKIXBYQD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86580572
ChEBI ID
CHEMBL6012023
TTD ID
D03RBY
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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.