BBP-22179 Yellow

Cc1cc(Nc2nc(C3CCN(c4ncc(C5CC5)cn4)CC3)cc(F)c2C)n[nH]1
0.425
Platform Score
2D Structure
BBP-22179
C22H26FN7 | Exact mass: 407.2234
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
408
MW
2
HBD
4.4
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- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight407.50 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.36
Fsp30.455
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.654
SA Score3.00 (1=easy, 10=hard)
CNS MPO1.95 / 4.0
FormulaC22H26FN7
Exact Mass407.2234
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC(C5CC5)CC4)CC3)C2)C1
Source Versionsv17
Best Source Score0.7086
Best Source Rank#537
Hinge Binder Aminopyrazole DAD
InChIKeyLELYHJSFKULSCE-UHFFFAOYSA-N
Filter PassYes