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]
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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

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.