BBP-19891 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3ccc(Cl)cn3)C2)n1
0.430
Platform Score
2D Structure
C21H23ClN6O | Exact mass: 410.1622
Key Metrics
-7.1
Vina (kcal/mol)
#1664
Docking Rank
1
Hinge Binder
87
TPSA
411
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
| Docking Rank | #1664 of 1,249 |
| Consensus Score | 0.2257 |
| 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 0.9 (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 | 410.91 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.23 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.671 |
| SA Score | 3.16 (1=easy, 10=hard) |
| CNS MPO | 1.94 / 4.0 |
| Formula | C21H23ClN6O |
| Exact Mass | 410.1622 |
Classification
| Scaffold (Murcko) | CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6334 |
| Best Source Rank | #820 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RTWLPGZBYFTUIK-UHFFFAOYSA-N |
| Filter Pass | Yes |