Drug Information| Drug ID: | NPD8209 |
| Drug Name: | Alanosine |
| Molecular Formula: | C3H7N3O4 |
| Canonical SMILES: | O=NN(C[C@@H](C(=O)O)N)O |
| Standard InCHI: | "InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1" |
| Standard InCHIKey: | MLFKVJCWGUZWNV-REOHCLBHSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD8209Similarity 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 | NPC611992 |
| Intermediate Similarity | 0.7241 | NPC544519 |
| Remote Similarity | 0.5556 | NPC232152 |
| Remote Similarity | 0.5556 | NPC325965 |
| Remote Similarity | 0.5357 | NPC157215 |
| Remote Similarity | 0.5357 | NPC49952 |
| Remote Similarity | 0.5357 | NPC319551 |
| Remote Similarity | 0.5357 | NPC136476 |
| Remote Similarity | 0.5357 | NPC66343 |
| Remote Similarity | 0.5172 | NPC257948 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 149.04 |
| ALogP | -1.7093 |
| MLogP | 1.02 |
| XLogP | -4.222 |
| HDA | 3 |
| HBD | 3 |
| Rotatable Bonds | 7 |
| TPSA | 116.22 |
| RO5 Violation | 0 |