BBP-21765 Yellow
Cc1cc(Nc2cc(-c3ccc(F)cn3)cc(C3CCNCC3)c2)n[nH]1
0.497
Platform Score
2D Structure
C20H22FN5 | Exact mass: 351.1859
Key Metrics
-7.0
Vina (kcal/mol)
#1977
Docking Rank
1
Hinge Binder
66
TPSA
351
MW
3
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-6.99
kcal/mol (molecular docking)
| Docking Rank | #1977 of 1,249 |
| Consensus Score | 0.2079 |
| 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 | 351.43 Da |
| TPSA | 65.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.13 |
| Fsp3 | 0.300 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.661 |
| SA Score | 2.67 (1=easy, 10=hard) |
| CNS MPO | 2.28 / 4.0 |
| Formula | C20H22FN5 |
| Exact Mass | 351.1859 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6036 |
| Best Source Rank | #979 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | YZAPVOMGYFTSAF-UHFFFAOYSA-N |
| Filter Pass | Yes |