Drug Information| Drug ID: | NPD9466 |
| Drug Name: | ACEA-1031 |
| Molecular Formula: | C8H3Br2N3O4 |
| Canonical SMILES: | Brc1cc2[nH]c(=O)c(=O)[nH]c2c(c1Br)N(=O)=O |
| Standard InCHI: | InChI=1S/C8H3Br2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15) |
| Standard InCHIKey: | HPDZNXVZXICVSF-UHFFFAOYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9466Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6794 | NPC313362 |
| Remote Similarity | 0.5783 | NPC13526 |
| Remote Similarity | 0.5634 | NPC20322 |
| TTD | DIB000709 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 362.85 |
| ALogP | 1.1681 |
| MLogP | 1.35 |
| XLogP | 3.231 |
| HDA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| TPSA | 101.34 |
| RO5 Violation | 0 |