BBP-26337 Green

Cc1cc(F)c(N(C)c2nc3c(c(Nc4cc(C)[nH]n4)n2)CC2CCOC2C3)c(F)c1
0.498
Platform Score
2D Structure
BBP-26337
C22H24F2N6O | Exact mass: 426.198
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
426
MW
2
HBD
4.1
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 Weight426.47 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.11
Fsp30.409
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.654
SA Score4.11 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC22H24F2N6O
Exact Mass426.198
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C3CC4CCCC4CC3C2)CC1
Source Versionsv33
Best Source Score0.7420
Best Source Rank#489
Hinge Binder Aminopyrazole DAD
InChIKeyCTNUANIYEGWNCH-UHFFFAOYSA-N
Filter PassYes