Drug Information| Drug ID: | NPD9452 |
| Drug Name: | |
| Molecular Formula: | C8H17N3O2S |
| Canonical SMILES: | CC(=N)NCCSCC[C@@H](C(=O)O)N |
| Standard InCHI: | "InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1" |
| Standard InCHIKey: | MOLOJNHYNHBPCW-ZETCQYMHSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9452Similarity 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 | 0.5789 | NPC602488 |
| Remote Similarity | 0.55 | NPC573099 |
| Remote Similarity | 0.525 | NPC86555 |
| Remote Similarity | 0.525 | NPC491300 |