BBP-18440 Yellow
Cc1cc(Nc2cc(C3(C)N=C(N)C(C)(F)CC3(F)F)c(F)cc2F)n[nH]1
0.484
Platform Score
2D Structure
C17H18F5N5 | Exact mass: 387.1482
Key Metrics
-7.2
Vina (kcal/mol)
#1350
Docking Rank
1
Hinge Binder
79
TPSA
387
MW
3
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.20
kcal/mol (molecular docking)
| Docking Rank | #1350 of 1,249 |
| Consensus Score | 0.2414 |
| 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 | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 387.36 Da |
| TPSA | 79.1 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.08 |
| Fsp3 | 0.412 |
| Rotatable Bonds | 3 |
| Rings | 3 (2 aromatic) |
| QED | 0.695 |
| SA Score | 4.21 (1=easy, 10=hard) |
| CNS MPO | 1.94 / 4.0 |
| Formula | C17H18F5N5 |
| Exact Mass | 387.1482 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5924 |
| Best Source Rank | #245 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ADPBQLGKBGHYTG-UHFFFAOYSA-N |
| Filter Pass | Yes |