BBP-21660 Yellow
Cc1cc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)CC2C)[nH]n1
0.426
Platform Score
2D Structure
C21H29N7 | Exact mass: 379.2484
Key Metrics
-6.3
Vina (kcal/mol)
#3083
Docking Rank
1
Hinge Binder
86
TPSA
380
MW
3
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-6.33
kcal/mol (molecular docking)
| Docking Rank | #3083 of 1,249 |
| Consensus Score | 0.1000 |
| Receptor | PLK4 (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 Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Negative |
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 379.51 Da |
| TPSA | 85.5 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 3.96 |
| Fsp3 | 0.476 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.625 |
| SA Score | 3.90 (1=easy, 10=hard) |
| CNS MPO | 1.98 / 4.0 |
| Formula | C21H29N7 |
| Exact Mass | 379.2484 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6248 |
| Best Source Rank | #871 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RDQGUIAZYLWHMB-UHFFFAOYSA-N |
| Filter Pass | Yes |