BBP-21564 Yellow

Cc1cc(Nc2cc(C3CCN(S(=O)(=O)c4cc(F)c(F)cc4F)C3)ccc2F)n[nH]1
0.550
Platform Score
2D Structure
BBP-21564
C20H18F4N4O2S | Exact mass: 454.1087
Key Metrics
-7.4
Vina (kcal/mol)
#720
Docking Rank
1
Hinge Binder
78
TPSA
454
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.42
kcal/mol (molecular docking)
Docking Rank#720 of 1,249
Consensus Score0.2775
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 Weight454.45 Da
TPSA78.1 A^2
HBD2
HBA4
SlogP4.20
Fsp30.250
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.448
SA Score3.13 (1=easy, 10=hard)
CNS MPO1.75 / 4.0
FormulaC20H18F4N4O2S
Exact Mass454.1087
Classification
Scaffold (Murcko)CC(C)(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6438
Best Source Rank#769
Hinge Binder Aminopyrazole DAD
InChIKeyWLPWLWMMSZEWIO-UHFFFAOYSA-N
Filter PassYes