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]
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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

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]

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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.