BBP-20704 Yellow

Cc1cc(Nc2cc(C3CCN(C(=O)Cc4c(F)cc(F)c(F)c4F)CC3)n(C)n2)n[nH]1
0.515
Platform Score
2D Structure
BBP-20704
C21H22F4N6O | Exact mass: 450.1791
Key Metrics
-7.8
Vina (kcal/mol)
#175
Docking Rank
1
Hinge Binder
79
TPSA
450
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.81
kcal/mol (molecular docking)
Docking Rank#175 of 1,249
Consensus Score0.3414
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 Weight450.44 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP3.70
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.353
SA Score3.05 (1=easy, 10=hard)
CNS MPO2.02 / 4.0
FormulaC21H22F4N6O
Exact Mass450.1791
Classification
Scaffold (Murcko)CC(CC1CCCCC1)C1CCC(C2CCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6127
Best Source Rank#813
Hinge Binder Aminopyrazole DAD
InChIKeyPPALHLYQMFSYIW-UHFFFAOYSA-N
Filter PassYes