BBP-18735 Yellow
CN1CCN(c2cc(N(C)c3cc(C4CC4)[nH]n3)nc(C3CC3)n2)CC1
0.590
Platform Score
2D Structure
C19H27N7 | Exact mass: 353.2328
Key Metrics
-7.0
Vina (kcal/mol)
#2069
Docking Rank
1
Hinge Binder
64
TPSA
353
MW
1
HBD
2.5
SlogP
Display Controls
PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
| Docking Rank | #2069 of 1,249 |
| Consensus Score | 0.2018 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 353.47 Da |
| TPSA | 64.2 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 2.47 |
| Fsp3 | 0.632 |
| Rotatable Bonds | 5 |
| Rings | 5 (2 aromatic) |
| QED | 0.891 |
| SA Score | 3.05 (1=easy, 10=hard) |
| CNS MPO | 3.53 / 4.0 |
| Formula | C19H27N7 |
| Exact Mass | 353.2328 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCC(C4CC4)C3)CC(C3CC3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5376 |
| Best Source Rank | #581 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OZQBVLMGBDWDDY-UHFFFAOYSA-N |
| Filter Pass | Yes |