BBP-22055 Yellow

CNC1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)CC1
0.427
Platform Score
2D Structure
BBP-22055
C24H30F2N8 | Exact mass: 468.2561
Key Metrics
-6.8
Vina (kcal/mol)
#2408
Docking Rank
1
Hinge Binder
85
TPSA
469
MW
3
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2408 of 1,249
Consensus Score0.1825
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight468.56 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP4.36
Fsp30.458
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.475
SA Score3.15 (1=easy, 10=hard)
CNS MPO1.15 / 4.0
FormulaC24H30F2N8
Exact Mass468.2561
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(CC3CCC(C4CC4)CC3)C2)CC1
Source Versionsv17
Best Source Score0.7222
Best Source Rank#380
Hinge Binder Aminopyrazole DAD
InChIKeyIOOZAISZNLVLPG-UHFFFAOYSA-N
Filter PassYes