BBP-10203 Yellow
Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CCN4C)nc3F)ncc2F)n[nH]1
0.446
Platform Score
2D Structure
C18H19F3N8 | Exact mass: 404.1685
Key Metrics
-6.4
Vina (kcal/mol)
#3057
Docking Rank
1
Hinge Binder
86
TPSA
404
MW
2
HBD
3.2
SlogP
Display Controls
PLK4 Docking Result
-6.38
kcal/mol (molecular docking)
| Docking Rank | #3057 of 1,249 |
| Consensus Score | 0.1077 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 404.40 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.21 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.632 |
| SA Score | 3.88 (1=easy, 10=hard) |
| CNS MPO | 2.50 / 4.0 |
| Formula | C18H19F3N8 |
| Exact Mass | 404.1685 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CCC4)CC3)C2)C1 |
| Source Versions | v25 |
| Best Source Score | 0.8668 |
| Best Source Rank | #793 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VUMOOMTZOPBWKE-UHFFFAOYSA-N |
| Filter Pass | Yes |