BBP-21744 Yellow
Cc1cc(Nc2cccc(C3CCN(c4ncc(F)c(SCCO)n4)CC3)c2)n[nH]1
0.391
Platform Score
2D Structure
C21H25FN6OS | Exact mass: 428.1795
Key Metrics
-6.6
Vina (kcal/mol)
#2897
Docking Rank
1
Hinge Binder
90
TPSA
429
MW
3
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-6.57
kcal/mol (molecular docking)
| Docking Rank | #2897 of 1,249 |
| Consensus Score | 0.1383 |
| 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 | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 428.54 Da |
| TPSA | 90.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 3.86 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 7 |
| Rings | 4 (3 aromatic) |
| QED | 0.389 |
| SA Score | 2.84 (1=easy, 10=hard) |
| CNS MPO | 1.62 / 4.0 |
| Formula | C21H25FN6OS |
| Exact Mass | 428.1795 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6091 |
| Best Source Rank | #957 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | STGYWLMTILXXSD-UHFFFAOYSA-N |
| Filter Pass | Yes |