Drug Information| Drug ID: | NPD9433 |
| Drug Name: | Alanyl Glutamine |
| Molecular Formula: | C8H15N3O4 |
| Canonical SMILES: | C[C@@H](C(=N[C@H](C(=O)O)CCC(=N)O)O)N |
| Standard InCHI: | "InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1" |
| Standard InCHIKey: | HJCMDXDYPOUFDY-WHFBIAKZSA-N |
| Max Developmental Stage: | Phase 3 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9433Similarity 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 | 0.641 | NPC254541 |
| Remote Similarity | 0.619 | NPC127739 |
| Remote Similarity | 0.6042 | NPC5178 |
| Remote Similarity | 0.5714 | NPC297220 |
| Remote Similarity | 0.5455 | NPC44228 |
| TTD | DNAP001334 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 123935 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 217.11 |
| ALogP | -1.669 |
| MLogP | 1.57 |
| XLogP | -3.065 |
| HDA | 7 |
| HBD | 5 |
| Rotatable Bonds | 11 |
| TPSA | 139.99 |
| RO5 Violation | 0 |