BBP-23329 Green

Cc1cc(Nc2cc(N3CCOCC3)cc(N3CCC(c4ncc(F)cc4F)CC3)c2)n[nH]1
0.504
Platform Score
2D Structure
BBP-23329
C24H28F2N6O | Exact mass: 454.2293
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
69
TPSA
455
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+ (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 Weight454.53 Da
TPSA69.3 A^2
HBD2
HBA6
SlogP4.36
Fsp30.417
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.597
SA Score2.86 (1=easy, 10=hard)
CNS MPO1.78 / 4.0
FormulaC24H28F2N6O
Exact Mass454.2293
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CC(CC4CCCC4)CC(C4CCCCC4)C3)CC2)CC1
Source Versionsv18
Best Source Score0.6690
Best Source Rank#966
Hinge Binder Aminopyrazole DAD
InChIKeyLOYNHFXQTYNRTA-UHFFFAOYSA-N
Filter PassYes