BBP-17287 Red

Cc1cc(Nc2nc(-c3ccc(F)cc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.420
Platform Score
2D Structure
BBP-17287
C23H24FN7 | Exact mass: 417.2077
Key Metrics
-7.4
Vina (kcal/mol)
#705
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.43
kcal/mol (molecular docking)
Docking Rank#705 of 1,249
Consensus Score0.2790
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.96
Fsp30.261
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.524
SA Score2.47 (1=easy, 10=hard)
CNS MPO2.20 / 4.0
FormulaC23H24FN7
Exact Mass417.2077
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv12,v13,v14
Best Source Score0.6290
Best Source Rank#15
Hinge Binder Aminopyrazole DAD
InChIKeyWTCFVYXJJHPFMT-UHFFFAOYSA-N
Filter PassYes