BBP-23490 Red

Cn1cnc(-c2nc(N3CCC(C)(F)C3)nc(Nc3cc(C4CC4)[nH]n3)c2C2CC2)c1
0.235
Platform Score
2D Structure
BBP-23490
C22H27FN8 | Exact mass: 422.2343
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
423
MW
2
HBD
4.0
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight422.51 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.04
Fsp30.545
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.624
SA Score3.92 (1=easy, 10=hard)
CNS MPO1.94 / 4.0
FormulaC22H27FN8
Exact Mass422.2343
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCC(C4CC4)C3)C(C3CC3)C(C3CCCC3)C2)C1
Source Versionsv21
Best Source Score-
Best Source Rank#139
Hinge Binder Aminopyrazole DAD
InChIKeyWDZZFEXPFDRSPZ-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6