Drug Information| Drug ID: | NPD9205 |
| Drug Name: | Aceglumate |
| Molecular Formula: | C7H11NO5 |
| Canonical SMILES: | OC(=O)CCC(C(=O)O)N=C(O)C |
| Standard InCHI: | "InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)" |
| Standard InCHIKey: | RFMMMVDNIPUKGG-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9205Similarity 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 | NPC189178 |
| High Similarity | 1.0 | NPC263065 |
| Intermediate Similarity | 0.7097 | NPC9289 |
| Remote Similarity | 0.6857 | NPC327252 |
| Remote Similarity | 0.6111 | NPC143722 |
| Remote Similarity | 0.6 | NPC322946 |
| Remote Similarity | 0.5946 | NPC65815 |
| Remote Similarity | 0.5806 | NPC326281 |
| Remote Similarity | 0.5667 | NPC227850 |
| Remote Similarity | 0.5556 | NPC157866 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 189.06 |
| ALogP | -0.9616 |
| MLogP | 1.57 |
| XLogP | -0.727 |
| HDA | 6 |
| HBD | 3 |
| Rotatable Bonds | 9 |
| TPSA | 107.19 |
| RO5 Violation | 0 |