BBP-20548 Yellow
CCSc1cc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)nc(C)n3)CC2)ccn1
0.437
Platform Score
2D Structure
C22H29N7S | Exact mass: 423.2205
Key Metrics
-6.6
Vina (kcal/mol)
#2856
Docking Rank
1
Hinge Binder
83
TPSA
424
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-6.60
kcal/mol (molecular docking)
| Docking Rank | #2856 of 1,249 |
| Consensus Score | 0.1438 |
| 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: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 423.59 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.45 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 7 |
| Rings | 4 (3 aromatic) |
| QED | 0.543 |
| SA Score | 2.87 (1=easy, 10=hard) |
| CNS MPO | 1.79 / 4.0 |
| Formula | C22H29N7S |
| Exact Mass | 423.2205 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6501 |
| Best Source Rank | #642 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | WEGFNRIXPAVNDI-UHFFFAOYSA-N |
| Filter Pass | Yes |