BBP-10118 Yellow

CC(=O)N1CC1c1cc(F)c(N(C)c2ncc(F)c(Nc3cc(C)[nH]n3)n2)c(F)c1
0.406
Platform Score
2D Structure
BBP-10118
C19H18F3N7O | Exact mass: 417.1525
Key Metrics
-6.7
Vina (kcal/mol)
#2687
Docking Rank
1
Hinge Binder
90
TPSA
417
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
Docking Rank#2687 of 1,249
Consensus Score0.1611
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.40 Da
TPSA89.8 A^2
HBD2
HBA6
SlogP3.34
Fsp30.263
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.619
SA Score3.89 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC19H18F3N7O
Exact Mass417.1525
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv25
Best Source Score0.8707
Best Source Rank#662
Hinge Binder Aminopyrazole DAD
InChIKeyKVYPTXBIEQLDOR-UHFFFAOYSA-N
Filter PassYes