BBP-22131 Red

Cc1cc(Nc2cncc(C3CCN(Cc4c(F)cc(F)cc4F)CC3)n2)n[nH]1
0.395
Platform Score
2D Structure
BBP-22131
C20H21F3N6 | Exact mass: 402.178
Key Metrics
-6.7
Vina (kcal/mol)
#2736
Docking Rank
1
Hinge Binder
70
TPSA
402
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2736 of 1,249
Consensus Score0.1566
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 Weight402.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.05
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.674
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC20H21F3N6
Exact Mass402.178
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7140
Best Source Rank#478
Hinge Binder Aminopyrazole DAD
InChIKeyORKZLYNVUJXNKT-UHFFFAOYSA-N
Filter PassYes