BBP-20462 Yellow
Cc1cc(Nc2cc(C3CCN(Cc4cc(F)cc(F)c4F)CC3)n[nH]2)n[nH]1
0.507
Platform Score
2D Structure
C19H21F3N6 | Exact mass: 390.178
Key Metrics
-7.0
Vina (kcal/mol)
#2017
Docking Rank
1
Hinge Binder
73
TPSA
390
MW
3
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-6.98
kcal/mol (molecular docking)
| Docking Rank | #2017 of 1,249 |
| Consensus Score | 0.2053 |
| 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 | 390.41 Da |
| TPSA | 72.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 3.98 |
| Fsp3 | 0.368 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.576 |
| SA Score | 2.97 (1=easy, 10=hard) |
| CNS MPO | 2.05 / 4.0 |
| Formula | C19H21F3N6 |
| Exact Mass | 390.178 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6649 |
| Best Source Rank | #549 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | JJGDRGWKIWWFGF-UHFFFAOYSA-N |
| Filter Pass | Yes |