BBP-10158 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CN4C)cc3F)ncc2F)n[nH]1
0.502
Platform Score
2D Structure
BBP-10158
C18H18F3N7 | Exact mass: 389.1576
Key Metrics
-6.5
Vina (kcal/mol)
#2989
Docking Rank
1
Hinge Binder
73
TPSA
389
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.47
kcal/mol (molecular docking)
Docking Rank#2989 of 1,249
Consensus Score0.1227
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight389.38 Da
TPSA72.7 A^2
HBD2
HBA6
SlogP3.42
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.652
SA Score3.80 (1=easy, 10=hard)
CNS MPO2.67 / 4.0
FormulaC18H18F3N7
Exact Mass389.1576
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv25
Best Source Score0.8685
Best Source Rank#726
Hinge Binder Aminopyrazole DAD
InChIKeyJQZOKKNFEFMKGS-UHFFFAOYSA-N
Filter PassYes