BBP-22127 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3ccc(C4CCCN4)cc3F)n2)n[nH]1
0.439
Platform Score
2D Structure
BBP-22127
C22H26FN7 | Exact mass: 407.2234
Key Metrics
-6.9
Vina (kcal/mol)
#2257
Docking Rank
1
Hinge Binder
82
TPSA
408
MW
3
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.90
kcal/mol (molecular docking)
Docking Rank#2257 of 1,249
Consensus Score0.1924
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 Weight407.50 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.46
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.560
SA Score3.52 (1=easy, 10=hard)
CNS MPO1.57 / 4.0
FormulaC22H26FN7
Exact Mass407.2234
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCCC4)CC3)CC(C3CC3)C2)C1
Source Versionsv17
Best Source Score0.7142
Best Source Rank#472
Hinge Binder Aminopyrazole DAD
InChIKeyVDILGFNOVQHTJB-UHFFFAOYSA-N
Filter PassYes