BBP-26391 LEAD Green

Cc1cc(Nc2nc(N3CCN(c4c(F)cc(F)cc4F)CC3)nc(C)c2C2CC2)n[nH]1
0.499
Platform Score
2D Structure
BBP-26391
C22H24F3N7 | Exact mass: 443.2045
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
443
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+ (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 Weight443.48 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.18
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.617
SA Score2.85 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC22H24F3N7
Exact Mass443.2045
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCC(C4CC4)C(CC4CCCC4)C3)CC2)CC1
Source Versionsv33
Best Source Score0.7363
Best Source Rank#555
Hinge Binder Aminopyrazole DAD
InChIKeySTBPEEQJLPFGFN-UHFFFAOYSA-N
Filter PassYes