Drug Information| Drug ID: | NPD9601 |
| Drug Name: | |
| Molecular Formula: | C9H13N3O4 |
| Canonical SMILES: | OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=N)nc1O |
| Standard InCHI: | "InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1" |
| Standard InCHIKey: | CKTSBUTUHBMZGZ-SHYZEUOFSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9601Similarity 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 |
|---|---|---|
| High Similarity | 1.0 | NPC229249 |
| High Similarity | 1.0 | NPC140420 |
| Intermediate Similarity | 0.7234 | NPC487916 |
| Remote Similarity | 0.6667 | NPC19503 |
| Remote Similarity | 0.6531 | NPC62927 |
| Remote Similarity | 0.6154 | NPC480848 |
| Remote Similarity | 0.5714 | NPC329384 |
| Remote Similarity | 0.5614 | NPC280946 |
| Remote Similarity | 0.537 | NPC534698 |
| Remote Similarity | 0.537 | NPC602843 |
| Remote Similarity | 0.5345 | NPC6166 |
| Remote Similarity | 0.5283 | NPC469972 |
| Remote Similarity | 0.5185 | NPC106780 |
| Remote Similarity | 0.5143 | NPC295434 |