BBP-21924 Green
Cc1cc(Nc2nc(C3CCN(c4nnc(F)cc4F)CC3)cc(F)c2C)n[nH]1
0.482
Platform Score
2D Structure
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-7.7
Vina (kcal/mol)
#261
Docking Rank
1
Hinge Binder
83
TPSA
403
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-7.72
kcal/mol (molecular docking)
| Docking Rank | #261 of 1,249 |
| Consensus Score | 0.3262 |
| 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 0.7 (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 | 403.41 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.76 |
| Fsp3 | 0.368 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.690 |
| SA Score | 3.23 (1=easy, 10=hard) |
| CNS MPO | 2.28 / 4.0 |
| Formula | C19H20F3N7 |
| Exact Mass | 403.1732 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.7435 |
| Best Source Rank | #187 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VVVDUTYHVXXKPH-UHFFFAOYSA-N |
| Filter Pass | Yes |