BBP-21214 Yellow
Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCNC(C)(c3ccc(F)cc3F)C2)n1
0.497
Platform Score
2D Structure
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.2
Vina (kcal/mol)
#1267
Docking Rank
1
Hinge Binder
79
TPSA
398
MW
3
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
| Docking Rank | #1267 of 1,249 |
| Consensus Score | 0.2453 |
| 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 | 398.46 Da |
| TPSA | 78.5 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.22 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.613 |
| SA Score | 3.86 (1=easy, 10=hard) |
| CNS MPO | 1.80 / 4.0 |
| Formula | C21H24F2N6 |
| Exact Mass | 398.2031 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6982 |
| Best Source Rank | #383 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | DBYVPBSVHGGIBU-UHFFFAOYSA-N |
| Filter Pass | Yes |