BBP-22134 Red

COc1cc(CN2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)cnc1F
0.384
Platform Score
2D Structure
BBP-22134
C22H26F2N6O | Exact mass: 428.2136
Key Metrics
-7.0
Vina (kcal/mol)
#2073
Docking Rank
1
Hinge Binder
79
TPSA
428
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2073 of 1,249
Consensus Score0.2017
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight428.49 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.23
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.572
SA Score2.98 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC22H26F2N6O
Exact Mass428.2136
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7132
Best Source Rank#483
Hinge Binder Aminopyrazole DAD
InChIKeyIBJIXGJGISCQGF-UHFFFAOYSA-N
Filter PassYes