BBP-15811 Red
Cc1cc(F)c(N(C)c2nc(Nc3n[nH]c(C)c3C)cc(-n3ccnc3)n2)c(F)c1
0.259
Platform Score
2D Structure
C20H20F2N8 | Exact mass: 410.1779
Key Metrics
-7.2
Vina (kcal/mol)
#1394
Docking Rank
1
Hinge Binder
88
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
| Docking Rank | #1394 of 1,249 |
| Consensus Score | 0.2394 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-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 | 410.43 Da |
| TPSA | 87.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.10 |
| Fsp3 | 0.200 |
| Rotatable Bonds | 5 |
| Rings | 4 (4 aromatic) |
| QED | 0.515 |
| SA Score | 3.19 (1=easy, 10=hard) |
| CNS MPO | 2.00 / 4.0 |
| Formula | C20H20F2N8 |
| Exact Mass | 410.1779 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1 |
| Source Versions | v9 |
| Best Source Score | 0.4984 |
| Best Source Rank | #525 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | FSMZEGMKVABPTI-UHFFFAOYSA-N |
| Filter Pass | Yes |