BBP-20641 Yellow
Cc1cc(Nc2cc(C3CCN(Cc4cccs4)CC3)nc(N(C)C)n2)n[nH]1
0.502
Platform Score
2D Structure
C20H27N7S | Exact mass: 397.2049
Key Metrics
-6.1
Vina (kcal/mol)
#3138
Docking Rank
1
Hinge Binder
73
TPSA
398
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-6.13
kcal/mol (molecular docking)
| Docking Rank | #3138 of 1,249 |
| Consensus Score | 0.0677 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 397.55 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.76 |
| Fsp3 | 0.450 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.660 |
| SA Score | 2.79 (1=easy, 10=hard) |
| CNS MPO | 2.44 / 4.0 |
| Formula | C20H27N7S |
| Exact Mass | 397.2049 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6277 |
| Best Source Rank | #747 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | AYCSNELXGQYPTM-UHFFFAOYSA-N |
| Filter Pass | Yes |