BBP-18272 Yellow
Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2ccc(Cl)cn2)n1
0.437
Platform Score
2D Structure
C17H18ClN7 | Exact mass: 355.1312
Key Metrics
-6.9
Vina (kcal/mol)
#2263
Docking Rank
1
Hinge Binder
83
TPSA
356
MW
2
HBD
3.9
SlogP
Display Controls
PLK4 Docking Result
-6.90
kcal/mol (molecular docking)
| Docking Rank | #2263 of 1,249 |
| Consensus Score | 0.1920 |
| 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 0.4 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 355.83 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.94 |
| Fsp3 | 0.294 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.721 |
| SA Score | 2.89 (1=easy, 10=hard) |
| CNS MPO | 2.50 / 4.0 |
| Formula | C17H18ClN7 |
| Exact Mass | 355.1312 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1 |
| Source Versions | v13,v14 |
| Best Source Score | 0.6585 |
| Best Source Rank | #46 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RFEOMGWSHZDELQ-UHFFFAOYSA-N |
| Filter Pass | Yes |