BBP-23290 Red

Cc1cc(Nc2cc(C3CCCN(C)C3)cc(N(C)S(=O)(=O)c3ccccc3F)c2)n[nH]1
0.305
Platform Score
2D Structure
BBP-23290
C23H28FN5O2S | Exact mass: 457.1948
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
81
TPSA
458
MW
2
HBD
4.2
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 Weight457.58 Da
TPSA81.3 A^2
HBD2
HBA5
SlogP4.24
Fsp30.348
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.579
SA Score3.20 (1=easy, 10=hard)
CNS MPO1.67 / 4.0
FormulaC23H28FN5O2S
Exact Mass457.1948
Classification
Scaffold (Murcko)CC(C)(CC1CC(CC2CCCC2)CC(C2CCCCC2)C1)C1CCCCC1
Source Versionsv18
Best Source Score0.6746
Best Source Rank#923
Hinge Binder Aminopyrazole DAD
InChIKeyVDDWUJCRQLAUEY-UHFFFAOYSA-N
Filter PassYes