BBP-28703 Red

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3c(F)cc(CN4CCCO4)cc3F)n2)n[nH]1
0.322
Platform Score
2D Structure
BBP-28703
C22H25F2N7O | Exact mass: 441.2089
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
441
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 Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight441.49 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP4.31
Fsp30.409
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.565
SA Score3.36 (1=easy, 10=hard)
CNS MPO1.73 / 4.0
FormulaC22H25F2N7O
Exact Mass441.2089
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)CC2)C1
Source Versionsv36
Best Source Score0.7718
Best Source Rank#379
Hinge Binder Aminopyrazole DAD
InChIKeyRVWKYTRDCUTRTN-UHFFFAOYSA-N
Filter PassYes