BBP-21341 Red
Cc1cc(Nc2cc(C3CCN(Cc4cn[nH]c4C)CC3)cc(F)c2C)n[nH]1
0.406
Platform Score
2D Structure
C21H27FN6 | Exact mass: 382.2281
Key Metrics
-7.3
Vina (kcal/mol)
#1111
Docking Rank
1
Hinge Binder
73
TPSA
382
MW
3
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
| Docking Rank | #1111 of 1,249 |
| Consensus Score | 0.2536 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 382.49 Da |
| TPSA | 72.6 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.32 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.614 |
| SA Score | 2.82 (1=easy, 10=hard) |
| CNS MPO | 1.94 / 4.0 |
| Formula | C21H27FN6 |
| Exact Mass | 382.2281 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6796 |
| Best Source Rank | #524 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SSOFTBXOXXKQHQ-UHFFFAOYSA-N |
| Filter Pass | Yes |