Search summary:
Session ID: 7688e69cd8fa7c891a3d7ed3d9fa4d31
Search Type: drug
Started at: 2010-03-21 11:56:13
Finished at: 2010-03-21 11:57:10
| Field | Result | Source |
|---|---|---|
| Name | ||
| 1561101 | External | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| acetal | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| secondary carboxylic acid amide | Checkmol | |
| thioxo(het)arene | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C21H16N2O6S2/c24-18(22-14-4-2-1-3-13(14)20(26)27)7-8-23-1 9(25)17(31-21(23)30)10-12-5-6-15-16(9-12)29-11-28-15/h1-6,9-10H,7 -8,11H2,(H,22,24)(H,26,27)/b17-10- |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid | PubChem | |
| Chemical Formula | ||
| C21H16N2O6S2 | PubChem | |
| Chemical Structure | ||
 |
Molconvert | |
| Average Molecular Weight (g/mol) | ||
| 456.491540 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 456.044980 | BioSpider | |
| SMILES (Isomeric) | ||
C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CCC(=O)NC4=CC=CC=C4C(=O )O |
PubChem | |
| SMILES (Canonical) | ||
C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCC(=O)NC4=CC=CC=C4C(=O)O |
PubChem | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 1561101 | PubChem | |
| Pubchem Substance ID | ||
| 11545321 | Pubchem | |
| 3202807 | Pubchem | |
| 32255418 | Pubchem | |
| 3458309 | Pubchem | |
| 4048039 | Pubchem | |
| 52426245 | Pubchem | |
| 83229616 | Pubchem | |
| 87998845 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00567 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 2.79 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1269194189.sdf | Pubchem | |
| Mol File | ||
| 1269194179.mol | Molconvert | |
| Pdb File | ||
| 1269194224.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |