BBP-22468 Yellow

Cc1cc(Nc2cc(C3CC3)c(F)c(N3CC(C(C)(C)c4ccno4)C3)n2)n[nH]1
0.443
Platform Score
2D Structure
BBP-22468
C21H25FN6O | Exact mass: 396.2074
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
396
MW
2
HBD
4.3
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight396.47 Da
TPSA82.9 A^2
HBD2
HBA6
SlogP4.28
Fsp30.476
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.647
SA Score3.50 (1=easy, 10=hard)
CNS MPO2.07 / 4.0
FormulaC21H25FN6O
Exact Mass396.2074
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CC(CC4CCCC4)CC(C4CC4)C3)C2)C1
Source Versionsv17
Best Source Score0.6749
Best Source Rank#896
Hinge Binder Aminopyrazole DAD
InChIKeyDQWTZMSCLBPUSS-UHFFFAOYSA-N
Filter PassYes