BBP-18877 Red
Cc1cc(N(C)c2ccnc(N(Cc3ccc(F)cc3)Cc3cn(C)cn3)n2)n[nH]1
0.359
Platform Score
2D Structure
C21H23FN8 | Exact mass: 406.203
Key Metrics
-5.9
Vina (kcal/mol)
#3157
Docking Rank
1
Hinge Binder
79
TPSA
406
MW
1
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-5.88
kcal/mol (molecular docking)
| Docking Rank | #3157 of 1,249 |
| Consensus Score | 0.0257 |
| 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 | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 406.47 Da |
| TPSA | 78.8 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.35 |
| Fsp3 | 0.238 |
| Rotatable Bonds | 7 |
| Rings | 4 (4 aromatic) |
| QED | 0.507 |
| SA Score | 3.09 (1=easy, 10=hard) |
| CNS MPO | 2.84 / 4.0 |
| Formula | C21H23FN8 |
| Exact Mass | 406.203 |
Classification
| Scaffold (Murcko) | C1CCC(CC(CC2CCCC2)C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5173 |
| Best Source Rank | #728 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | AYLFMURZBPHQAY-UHFFFAOYSA-N |
| Filter Pass | Yes |