BBP-20217 Yellow

Cc1cc(Nc2nn(C)c(C3CCN(C(=O)c4cc(F)ccc4F)CC3)c2C)n[nH]1
0.527
Platform Score
2D Structure
BBP-20217
C21H24F2N6O | Exact mass: 414.198
Key Metrics
-6.7
Vina (kcal/mol)
#2744
Docking Rank
1
Hinge Binder
79
TPSA
414
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.67
kcal/mol (molecular docking)
Docking Rank#2744 of 1,249
Consensus Score0.1556
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight414.46 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP3.80
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.681
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.22 / 4.0
FormulaC21H24F2N6O
Exact Mass414.198
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6970
Best Source Rank#263
Hinge Binder Aminopyrazole DAD
InChIKeyRSMZGAKSFHNGMB-UHFFFAOYSA-N
Filter PassYes