BBP-19578 Red
COc1ccc(CN2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)cn1
0.395
Platform Score
2D Structure
C22H27FN6O | Exact mass: 410.223
Key Metrics
-7.2
Vina (kcal/mol)
#1245
Docking Rank
1
Hinge Binder
79
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
| Docking Rank | #1245 of 1,249 |
| Consensus Score | 0.2464 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 410.50 Da |
| TPSA | 79.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.09 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.637 |
| SA Score | 2.82 (1=easy, 10=hard) |
| CNS MPO | 2.11 / 4.0 |
| Formula | C22H27FN6O |
| Exact Mass | 410.223 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v14,v16 |
| Best Source Score | 0.6637 |
| Best Source Rank | #465 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | IHNVALKLSZQOTF-UHFFFAOYSA-N |
| Filter Pass | Yes |