BBP-18581 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCC(C)(O)CC3)n2)c1
0.416
Platform Score
2D Structure
BBP-18581
C23H28N6O | Exact mass: 404.2325
Key Metrics
-7.1
Vina (kcal/mol)
#1685
Docking Rank
1
Hinge Binder
90
TPSA
405
MW
3
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
Docking Rank#1685 of 1,249
Consensus Score0.2244
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 Weight404.52 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP4.15
Fsp30.435
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.592
SA Score2.87 (1=easy, 10=hard)
CNS MPO1.65 / 4.0
FormulaC23H28N6O
Exact Mass404.2325
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv13
Best Source Score0.5634
Best Source Rank#416
Hinge Binder Aminopyrazole DAD
InChIKeyYVBQQSPGRGFVAC-UHFFFAOYSA-N
Filter PassYes