BBP-18516 Yellow
Cn1ccnc1CN1CCC(c2cc(Nc3cc(C4CC4)[nH]n3)nn2C)CC1
0.492
Platform Score
2D Structure
C20H28N8 | Exact mass: 380.2437
Key Metrics
-5.9
Vina (kcal/mol)
#3156
Docking Rank
1
Hinge Binder
80
TPSA
380
MW
2
HBD
2.9
SlogP
Display Controls
PLK4 Docking Result
-5.88
kcal/mol (molecular docking)
| Docking Rank | #3156 of 1,249 |
| Consensus Score | 0.0266 |
| 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 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 380.50 Da |
| TPSA | 79.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.88 |
| Fsp3 | 0.550 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.687 |
| SA Score | 3.00 (1=easy, 10=hard) |
| CNS MPO | 2.86 / 4.0 |
| Formula | C20H28N8 |
| Exact Mass | 380.2437 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCC(CC4CCC(C5CC5)C4)C3)CC2)C1 |
| Source Versions | v13 |
| Best Source Score | 0.5771 |
| Best Source Rank | #336 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SCXHTMDGPOIWTC-UHFFFAOYSA-N |
| Filter Pass | Yes |