Drug Information| Drug ID: | NPD9766 |
| Drug Name: | pimagedine HCl |
| Molecular Formula: | CH6N4.ClH |
| Canonical SMILES: | NNC(=N)N.Cl |
| Standard InCHI: | "InChI=1S/CH6N4.ClH/c2-1(3)5-4;/h4H2,(H4,2,3,5);1H" |
| Standard InCHIKey: | UBDZFAGVPPMTIT-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 1 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9766Similarity 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 | NPC478656 |
| High Similarity | 0.9091 | NPC482298 |
| High Similarity | 0.9091 | NPC611741 |
| Remote Similarity | 0.5833 | NPC142330 |
| Remote Similarity | 0.5833 | NPC162045 |
| TTD | |
| DrugBank | DB05383 |
| ChEMBL | CHEMBL1256292 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number | 79-17-4 |
| Molecular Weight | 74.06 |
| ALogP | -1.065 |
| MLogP | 1.13 |
| XLogP | -1.075 |
| HDA | 4 |
| HBD | 4 |
| Rotatable Bonds | 3 |
| TPSA | 87.92 |
| RO5 Violation | 0 |