BBP-19899 Red
Cc1cc(Nc2cc(C3CCCN3)nc(-c3ccc(F)cc3F)n2)n[nH]1
0.378
Platform Score
2D Structure
C18H18F2N6 | Exact mass: 356.1561
Key Metrics
-7.2
Vina (kcal/mol)
#1215
Docking Rank
1
Hinge Binder
79
TPSA
356
MW
3
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
| Docking Rank | #1215 of 1,249 |
| Consensus Score | 0.2478 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Positive |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 356.38 Da |
| TPSA | 78.5 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 3.62 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.665 |
| SA Score | 3.25 (1=easy, 10=hard) |
| CNS MPO | 2.38 / 4.0 |
| Formula | C18H18F2N6 |
| Exact Mass | 356.1561 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6326 |
| Best Source Rank | #828 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XJNRHEURMFMFAN-UHFFFAOYSA-N |
| Filter Pass | Yes |