BBP-18263 Green
Cc1cc(Nc2cc(C3CC3(F)F)nc(Cc3c(F)cccc3F)n2)n[nH]1
0.516
Platform Score
2D Structure
C18H15F4N5 | Exact mass: 377.1264
Key Metrics
-7.5
Vina (kcal/mol)
#492
Docking Rank
1
Hinge Binder
66
TPSA
377
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.53
kcal/mol (molecular docking)
| Docking Rank | #492 of 1,249 |
| Consensus Score | 0.2960 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 377.34 Da |
| TPSA | 66.5 A^2 |
| HBD | 2 |
| HBA | 4 |
| SlogP | 4.24 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.653 |
| SA Score | 3.50 (1=easy, 10=hard) |
| CNS MPO | 2.42 / 4.0 |
| Formula | C18H15F4N5 |
| Exact Mass | 377.1264 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1 |
| Source Versions | v13,v14,v15 |
| Best Source Score | 0.6713 |
| Best Source Rank | #35 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LXTYFBINNASMDF-UHFFFAOYSA-N |
| Filter Pass | Yes |