Drug Information| Drug ID: | NPD9634 |
| Drug Name: | |
| Molecular Formula: | C9H14NO5P |
| Canonical SMILES: | CNCCc1ccc(c(c1)O)OP(=O)(O)O |
| Standard InCHI: | "InChI=1S/C9H14NO5P/c1-10-5-4-7-2-3-9(8(11)6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H2,12,13,14)" |
| Standard InCHIKey: | WHEGQKBWPSOMHG-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9634Similarity 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 |
|---|---|---|
| Remote Similarity | 0.6 | NPC13020 |
| Remote Similarity | 0.5122 | NPC85276 |
| Remote Similarity | 0.5122 | NPC550315 |
| Remote Similarity | 0.5122 | NPC608236 |