BBP-10068 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CN(C)CCC4C)cc3F)ncc2F)n[nH]1
0.496
Platform Score
2D Structure
BBP-10068
C22H26F3N7 | Exact mass: 445.2202
Key Metrics
-6.7
Vina (kcal/mol)
#2750
Docking Rank
1
Hinge Binder
73
TPSA
445
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.67
kcal/mol (molecular docking)
Docking Rank#2750 of 1,249
Consensus Score0.1551
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 Weight445.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.49
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.603
SA Score3.92 (1=easy, 10=hard)
CNS MPO1.73 / 4.0
FormulaC22H26F3N7
Exact Mass445.2202
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv25
Best Source Score0.8726
Best Source Rank#586
Hinge Binder Aminopyrazole DAD
InChIKeyKZTQMCOLNICICF-UHFFFAOYSA-N
Filter PassYes