BBP-10243 Yellow

Cc1cc(Nc2ncc(F)c(N(C)c3c(F)cc(C4CCN4C)cc3F)n2)n[nH]1
0.512
Platform Score
2D Structure
BBP-10243
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-6.6
Vina (kcal/mol)
#2847
Docking Rank
1
Hinge Binder
73
TPSA
403
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.61
kcal/mol (molecular docking)
Docking Rank#2847 of 1,249
Consensus Score0.1448
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.41 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.81
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.675
SA Score3.60 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCC4)CC3)C2)C1
Source Versionsv25
Best Source Score0.8655
Best Source Rank#843
Hinge Binder Aminopyrazole DAD
InChIKeyZZSRXCFVJXHDMX-UHFFFAOYSA-N
Filter PassYes