BBP-20389 Yellow

Cc1cc(Nc2ncc(F)c(N3CCN(c4cccc(C)c4C)CC3)n2)n[nH]1
0.552
Platform Score
2D Structure
BBP-20389
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-7.3
Vina (kcal/mol)
#981
Docking Rank
1
Hinge Binder
73
TPSA
381
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#981 of 1,249
Consensus Score0.2603
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 Weight381.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.33
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.722
SA Score2.51 (1=easy, 10=hard)
CNS MPO2.77 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6730
Best Source Rank#469
Hinge Binder Aminopyrazole DAD
InChIKeyXWBWDWUERPOVJT-UHFFFAOYSA-N
Filter PassYes