BBP-22063 Red

CCCN1CCC(c2cc(Nc3cc(C)[nH]n3)nc(N(C)c3ncc(F)cc3F)n2)CC1
0.330
Platform Score
2D Structure
BBP-22063
C22H28F2N8 | Exact mass: 442.2405
Key Metrics
-7.3
Vina (kcal/mol)
#1108
Docking Rank
1
Hinge Binder
86
TPSA
443
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.28
kcal/mol (molecular docking)
Docking Rank#1108 of 1,249
Consensus Score0.2540
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight442.52 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.28
Fsp30.455
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.565
SA Score3.12 (1=easy, 10=hard)
CNS MPO1.70 / 4.0
FormulaC22H28F2N8
Exact Mass442.2405
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7217
Best Source Rank#389
Hinge Binder Aminopyrazole DAD
InChIKeyNQEGXQNWENISQA-UHFFFAOYSA-N
Filter PassYes