Details of the Drug

General Information of Drug (ID: DM2FYUM)

Drug Name
PMID24900824C2-13-1
Synonyms GTPL8112; BDBM50011188
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): 1 Molecular Weight (mw) 551.6
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C26H26FN7O4S
IUPAC Name
4-[[2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-(2-methylsulfonylethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide
Canonical SMILES
CS(=O)(=O)CCOC1=CN=C(N=C1NC2=C(C=NC=C2)C(=O)N)C3=NN(C4=C3CCC4)CC5=CC=CC=C5F
InChI
InChI=1S/C26H26FN7O4S/c1-39(36,37)12-11-38-22-14-30-26(32-25(22)31-20-9-10-29-13-18(20)24(28)35)23-17-6-4-8-21(17)34(33-23)15-16-5-2-3-7-19(16)27/h2-3,5,7,9-10,13-14H,4,6,8,11-12,15H2,1H3,(H2,28,35)(H,29,30,31,32)
InChIKey
FFVPQWXBEUUBMF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72203102
ChEBI ID
CHEMBL3260329
TTD ID
D0F9DD
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.