BBP-20515 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4c(F)ccc(F)c4F)C(=O)C3)n(C)n2)n[nH]1
0.540
Platform Score
2D Structure
BBP-20515
C20H21F3N6O | Exact mass: 418.1729
Key Metrics
-6.9
Vina (kcal/mol)
#2330
Docking Rank
1
Hinge Binder
79
TPSA
418
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
Docking Rank#2330 of 1,249
Consensus Score0.1883
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 Weight418.42 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP3.52
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.622
SA Score3.49 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC20H21F3N6O
Exact Mass418.1729
Classification
Scaffold (Murcko)CC1CC(C2CCC(CC3CCCC3)C2)CCC1CC1CCCCC1
Source Versionsv15
Best Source Score0.6563
Best Source Rank#607
Hinge Binder Aminopyrazole DAD
InChIKeyICUHBQYNTWDRTG-UHFFFAOYSA-N
Filter PassYes