BBP-19880 Yellow

CN(c1cc(C2CC2)[nH]n1)c1nccc(N2CCC(Oc3ccc(F)cc3F)CC2)n1
0.533
Platform Score
2D Structure
BBP-19880
C22H24F2N6O | Exact mass: 426.198
Key Metrics
-7.0
Vina (kcal/mol)
#2016
Docking Rank
1
Hinge Binder
70
TPSA
426
MW
1
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.98
kcal/mol (molecular docking)
Docking Rank#2016 of 1,249
Consensus Score0.2053
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight426.47 Da
TPSA70.2 A^2
HBD1
HBA6
SlogP4.17
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.638
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC22H24F2N6O
Exact Mass426.198
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6339
Best Source Rank#808
Hinge Binder Aminopyrazole DAD
InChIKeyJRXPDUNFIHKBCG-UHFFFAOYSA-N
Filter PassYes