BBP-23222 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)C3CCN(c4ncc(F)cn4)CC3)c2F)n[nH]1
0.417
Platform Score
2D Structure
BBP-23222
C22H26F2N8 | Exact mass: 440.2248
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
440
MW
2
HBD
3.9
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 Weight440.50 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.91
Fsp30.455
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.601
SA Score3.18 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC22H26F2N8
Exact Mass440.2248
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)CC2)CC1
Source Versionsv18
Best Source Score0.6835
Best Source Rank#846
Hinge Binder Aminopyrazole DAD
InChIKeySAIYMFACHUJMET-UHFFFAOYSA-N
Filter PassYes