Drug Information| Drug ID: | NPD9411 |
| Drug Name: | ME-1071 |
| Molecular Formula: | C8H12O4 |
| Canonical SMILES: | CC/C(=C(/C(=O)O)CC)/C(=O)O |
| Standard InCHI: | "InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/b6-5-" |
| Standard InCHIKey: | HAHASQAKYSVXBE-WAYWQWQTSA-N |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9411Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Intermediate Similarity | 0.75 | NPC322280 |
| Remote Similarity | 0.6667 | NPC604184 |
| Remote Similarity | 0.6 | NPC607934 |
| Remote Similarity | 0.5882 | NPC64022 |
| Remote Similarity | 0.5882 | NPC95952 |
| Remote Similarity | 0.5882 | NPC589713 |
| Remote Similarity | 0.5882 | NPC598169 |
| Remote Similarity | 0.5294 | NPC317038 |
| Remote Similarity | 0.5263 | NPC303133 |
| Remote Similarity | 0.5263 | NPC97348 |
| Remote Similarity | 0.5263 | NPC597823 |
| Remote Similarity | 0.5238 | NPC530631 |