BBP-21239 Yellow

Cc1cc(Nc2cccc(C3CCCN(c4ncc(F)c(C)n4)C3)c2)n[nH]1
0.527
Platform Score
2D Structure
BBP-21239
C20H23FN6 | Exact mass: 366.1968
Key Metrics
-7.3
Vina (kcal/mol)
#909
Docking Rank
1
Hinge Binder
70
TPSA
366
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.34
kcal/mol (molecular docking)
Docking Rank#909 of 1,249
Consensus Score0.2643
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 Weight366.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.08
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.728
SA Score3.07 (1=easy, 10=hard)
CNS MPO2.54 / 4.0
FormulaC20H23FN6
Exact Mass366.1968
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6951
Best Source Rank#413
Hinge Binder Aminopyrazole DAD
InChIKeyASRHRXCQAZZPPF-UHFFFAOYSA-N
Filter PassYes