BBP-26661 LEAD Green

Cc1cc(Nc2nc(N3CCOCC3)nc(N(C)c3c(F)cc(F)cc3F)c2C2CC2)n[nH]1
0.513
Platform Score
2D Structure
BBP-26661
C22H24F3N7O | Exact mass: 459.1994
Key Metrics
-7.8
Vina (kcal/mol)
#155
Docking Rank
1
Hinge Binder
82
TPSA
459
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.84
kcal/mol (molecular docking)
Docking Rank#155 of 1,249
Consensus Score0.3458
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight459.48 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP4.15
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.573
SA Score3.13 (1=easy, 10=hard)
CNS MPO1.69 / 4.0
FormulaC22H24F3N7O
Exact Mass459.1994
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCCCC3)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv33
Best Source Score0.7125
Best Source Rank#847
Hinge Binder Aminopyrazole DAD
InChIKeyNRKLHDOCLSVSDK-UHFFFAOYSA-N
Filter PassYes