Drug Information| Drug ID: | NPD9372 |
| Drug Name: | Troxacitabine |
| Molecular Formula: | C8H11N3O4 |
| Canonical SMILES: | Oc1nc(=N)ccn1[C@@H]1CO[C@@H](O1)CO |
| Standard InCHI: | "InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1" |
| Standard InCHIKey: | RXRGZNYSEHTMHC-BQBZGAKWSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9372Similarity 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 | NPC469972 |
| Remote Similarity | 0.5312 | NPC168508 |
| Remote Similarity | 0.5283 | NPC229249 |
| Remote Similarity | 0.5283 | NPC140420 |
| Remote Similarity | 0.5094 | NPC62927 |
| Remote Similarity | 0.5094 | NPC487916 |
| TTD | DIB004613 |
| DrugBank | DB04961 |
| ChEMBL | CHEMBL359164 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | 134886 |
| CAS Number | 145918-75-8 |
| Molecular Weight | 213.07 |
| ALogP | -1.3268 |
| MLogP | 1.57 |
| XLogP | -0.173 |
| HDA | 7 |
| HBD | 3 |
| Rotatable Bonds | 4 |
| TPSA | 98.37 |
| RO5 Violation | 0 |