Details of the Drug

General Information of Drug (ID: DMC5JAT)

Drug Name
PMID24900824C2-3-1
Synonyms GTPL8111; BDBM50011202
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): 2 Molecular Weight (mw) 535.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C28H31F2N7O2
IUPAC Name
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
Canonical SMILES
CCOC1=CC(=C(C(=C1)F)CN2C3=C(CCC3)C(=N2)C4=NC=C(C(=N4)NC5=CC=NC=C5)OCCN(C)C)F
InChI
InChI=1S/C28H31F2N7O2/c1-4-38-19-14-22(29)21(23(30)15-19)17-37-24-7-5-6-20(24)26(35-37)28-32-16-25(39-13-12-36(2)3)27(34-28)33-18-8-10-31-11-9-18/h8-11,14-16H,4-7,12-13,17H2,1-3H3,(H,31,32,33,34)
InChIKey
HDLPONLLJOSAIM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72202696
ChEBI ID
CHEMBL3260325
TTD ID
D0JP7S
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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 Novel cycloalkenepyrazoles as inhibitors of bub1 kinase. ACS Med Chem Lett. 2014 Feb 12;5(4):280-1.