Drug Information| Drug ID: | NPD259 |
| Drug Name: | Melevodopa |
| Molecular Formula: | C10H13NO4 |
| Canonical SMILES: | COC(=O)[C@H](Cc1ccc(c(c1)O)O)N |
| Standard InCHI: | "InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1" |
| Standard InCHIKey: | XBBDACCLCFWBSI-ZETCQYMHSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD259Similarity 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 | 0.6389 | NPC551007 |
| Remote Similarity | 0.5897 | NPC163158 |
| Remote Similarity | 0.5897 | NPC206221 |
| Remote Similarity | 0.575 | NPC148969 |
| Remote Similarity | 0.5135 | NPC307696 |
| Remote Similarity | 0.5122 | NPC264558 |
| TTD | DNAP001383 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 23497 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 211.08 |
| ALogP | -1.754 |
| MLogP | 2.01 |
| XLogP | 0.376 |
| HDA | 3 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| TPSA | 92.78 |
| RO5 Violation | 0 |