Drug Information| Drug ID: | NPD580 |
| Drug Name: | isbufylline |
| Molecular Formula: | C11H16N4O2 |
| Canonical SMILES: | CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C |
| Standard InCHI: | "InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3" |
| Standard InCHIKey: | WHUWQSQEVISUMC-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD580Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7045 | NPC109322 |
| Intermediate Similarity | 0.7045 | NPC602664 |
| Remote Similarity | 0.6596 | NPC500381 |
| Remote Similarity | 0.6596 | NPC602153 |
| Remote Similarity | 0.6585 | NPC256849 |
| Remote Similarity | 0.6585 | NPC599846 |
| Remote Similarity | 0.54 | NPC180493 |
| Remote Similarity | 0.54 | NPC611613 |
| Remote Similarity | 0.5238 | NPC273610 |
| Remote Similarity | 0.5238 | NPC504228 |
| Remote Similarity | 0.5077 | NPC262229 |
| Remote Similarity | 0.5077 | NPC501835 |