BBP-21194 Yellow
Cc1cc(Nc2ncc(F)c(N3CCC(c4nc(C)c(C)s4)CC3C)n2)n[nH]1
0.439
Platform Score
2D Structure
C19H24FN7S | Exact mass: 401.1798
Key Metrics
-6.5
Vina (kcal/mol)
#2967
Docking Rank
1
Hinge Binder
83
TPSA
402
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.50
kcal/mol (molecular docking)
| Docking Rank | #2967 of 1,249 |
| Consensus Score | 0.1278 |
| 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 0.7 (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 | 401.52 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.24 |
| Fsp3 | 0.474 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.680 |
| SA Score | 3.74 (1=easy, 10=hard) |
| CNS MPO | 2.05 / 4.0 |
| Formula | C19H24FN7S |
| Exact Mass | 401.1798 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.7012 |
| Best Source Rank | #359 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MVTFVXQXEDCOSZ-UHFFFAOYSA-N |
| Filter Pass | Yes |