BBP-21157 Yellow
COc1cc(F)c(CN2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)cn1
0.511
Platform Score
2D Structure
C22H26F2N6O | Exact mass: 428.2136
Key Metrics
-7.1
Vina (kcal/mol)
#1660
Docking Rank
1
Hinge Binder
79
TPSA
428
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
| Docking Rank | #1660 of 1,249 |
| Consensus Score | 0.2260 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (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 | 428.49 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.23 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.612 |
| SA Score | 3.02 (1=easy, 10=hard) |
| CNS MPO | 1.91 / 4.0 |
| Formula | C22H26F2N6O |
| Exact Mass | 428.2136 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.7072 |
| Best Source Rank | #317 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RSMGDLTZEVWOTB-UHFFFAOYSA-N |
| Filter Pass | Yes |