BBP-19715 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN2C(=O)c2ccc(F)c(Cl)c2)n1
0.412
Platform Score
2D Structure
BBP-19715
C20H20ClFN6O | Exact mass: 414.1371
Key Metrics
-6.6
Vina (kcal/mol)
#2797
Docking Rank
1
Hinge Binder
87
TPSA
415
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.64
kcal/mol (molecular docking)
Docking Rank#2797 of 1,249
Consensus Score0.1502
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight414.87 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP4.33
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.663
SA Score3.11 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC20H20ClFN6O
Exact Mass414.1371
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC1C1CCCC(CC2CCCC2)C1
Source Versionsv14
Best Source Score0.6497
Best Source Rank#626
Hinge Binder Aminopyrazole DAD
InChIKeyYIHICKDBXGYMLI-UHFFFAOYSA-N
Filter PassYes