BBP-07101 Yellow

CCN1CC(c2cc(F)c(N(C)c3ncc(F)c(Nc4cc(C)[nH]n4)n3)c(F)c2)C1
0.524
Platform Score
2D Structure
BBP-07101
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-6.7
Vina (kcal/mol)
#2739
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2739 of 1,249
Consensus Score0.1561
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.86
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.635
SA Score3.13 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCC4)CC3)C2)C1
Source Versionsv21
Best Source Score0.8738
Best Source Rank#157
Hinge Binder Aminopyrazole DAD
InChIKeyFMFWPWCZJXNOTI-UHFFFAOYSA-N
Filter PassYes