BBP-22051 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(N(C)Cc3c(C)cc(F)cc3F)n2)n[nH]1
0.406
Platform Score
2D Structure
BBP-22051
C23H29F2N7 | Exact mass: 441.2453
Key Metrics
-7.5
Vina (kcal/mol)
#496
Docking Rank
1
Hinge Binder
73
TPSA
442
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.53
kcal/mol (molecular docking)
Docking Rank#496 of 1,249
Consensus Score0.2956
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 Weight441.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.28
Fsp30.435
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.595
SA Score3.03 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC23H29F2N7
Exact Mass441.2453
Classification
Scaffold (Murcko)C1CCC(CCC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7227
Best Source Rank#375
Hinge Binder Aminopyrazole DAD
InChIKeyOOYIIUACHNKERV-UHFFFAOYSA-N
Filter PassYes