BBP-19625 Yellow

Cc1cc(Nc2cc(C3CC3c3cc(F)cc(F)c3)[nH]c(=NC3CC3)n2)n[nH]1
0.493
Platform Score
2D Structure
BBP-19625
C20H20F2N6 | Exact mass: 382.1718
Key Metrics
-7.3
Vina (kcal/mol)
#1147
Docking Rank
1
Hinge Binder
82
TPSA
382
MW
3
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.26
kcal/mol (molecular docking)
Docking Rank#1147 of 1,249
Consensus Score0.2513
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight382.42 Da
TPSA81.8 A^2
HBD3
HBA4
SlogP3.80
Fsp30.350
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.628
SA Score4.10 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC20H20F2N6
Exact Mass382.1718
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CC(CC3CCCC3)CC(CC3CC3)C2)CC1
Source Versionsv14
Best Source Score0.6589
Best Source Rank#521
Hinge Binder Aminopyrazole DAD
InChIKeyKRPZLHZHTQOXBD-UHFFFAOYSA-N
Filter PassYes