BBP-23154 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(N(C)S(=O)(=O)c3c(F)cccc3F)c2)n[nH]1
0.302
Platform Score
2D Structure
BBP-23154
C23H27F2N5O2S | Exact mass: 475.1854
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
81
TPSA
476
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight475.57 Da
TPSA81.3 A^2
HBD2
HBA5
SlogP4.37
Fsp30.348
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.553
SA Score2.85 (1=easy, 10=hard)
CNS MPO1.47 / 4.0
FormulaC23H27F2N5O2S
Exact Mass475.1854
Classification
Scaffold (Murcko)CC(C)(CC1CC(CC2CCCC2)CC(C2CCCCC2)C1)C1CCCCC1
Source Versionsv18
Best Source Score0.6916
Best Source Rank#772
Hinge Binder Aminopyrazole DAD
InChIKeyOJDSCUBQVYSCOL-UHFFFAOYSA-N
Filter PassYes