BBP-22326 Green

Cc1cc(Nc2cc(F)cc(C3CC3c3nc(C)c(F)c(N4CCN(C)CC4)n3)c2)n[nH]1
0.527
Platform Score
2D Structure
BBP-22326
C23H27F2N7 | Exact mass: 439.2296
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
440
MW
2
HBD
3.9
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 Weight439.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.86
Fsp30.435
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.629
SA Score3.68 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC23H27F2N7
Exact Mass439.2296
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CC3C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.6912
Best Source Rank#723
Hinge Binder Aminopyrazole DAD
InChIKeyMLXNZLXAYAWPRG-UHFFFAOYSA-N
Filter PassYes