Details of the Drug

General Information of Drug (ID: DMVP0Z9)

Drug Name
PMID24900824C2-3-2
Synonyms GTPL8110; BDBM50011201
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 564.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H30F2N6O4
IUPAC Name
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
Canonical SMILES
CCOC1=CC(=C(C(=C1)F)CN2C3=C(CCC3)C(=N2)C4=NC=C(C(=N4)NC5=CC=NC=C5)OCC6(COC6)CO)F
InChI
InChI=1S/C29H30F2N6O4/c1-2-40-19-10-22(30)21(23(31)11-19)13-37-24-5-3-4-20(24)26(36-37)28-33-12-25(41-17-29(14-38)15-39-16-29)27(35-28)34-18-6-8-32-9-7-18/h6-12,38H,2-5,13-17H2,1H3,(H,32,33,34,35)
InChIKey
WIVMUEFNJYZIOY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72202697
ChEBI ID
CHEMBL3260326
TTD ID
D0P4YY
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 Novel cycloalkenepyrazoles as inhibitors of bub1 kinase. ACS Med Chem Lett. 2014 Feb 12;5(4):280-1.