BBP-27491 Yellow

Cc1cc(C)c(N(C)c2nc(Nc3cc(C)[nH]n3)c(C3CC3)c(N3CCC3)n2)c(C)n1
0.428
Platform Score
2D Structure
BBP-27491
C23H30N8 | Exact mass: 418.2593
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
419
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
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 Weight418.55 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.43
Fsp30.478
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.612
SA Score3.18 (1=easy, 10=hard)
CNS MPO1.79 / 4.0
FormulaC23H30N8
Exact Mass418.2593
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCC3)C2)CC1
Source Versionsv34
Best Source Score0.7162
Best Source Rank#832
Hinge Binder Aminopyrazole DAD
InChIKeyNXFSYVAXNGHXBO-UHFFFAOYSA-N
Filter PassYes