≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
ZINC03129319 is a dengue virus ( DENV ) NS2B-NS3 protease inhibitor extracted from patent US20150141521A1, has inhibition constants ( K i1 ) of 92 μM and K i3 of 20 μM.
In Vitro
ZINC03129319 inhibits DENV NS2B-NS3 protease with K i1 of 92±15 μM and K i3 of 20±4 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:Ki1: 92±15 μM (DENV NS2B-NS3 protease), Ki3: 20±4 μM (DENV NS2B-NS3 protease)
| Canonical Smiles | C1C2C(=O)N3C(CSC34C(=O)C5=CC=CC=C5C4=O)C(=O)N2C6(S1)C(=O)C7=CC=CC=C7C6=O |
|---|---|
| InChIKey | GBYAWPJNMFAKDJ-HZPDHXFCSA-N |
| INCHI | 1S/C24H14N2O6S2/c27-17-11-5-1-2-6-12(11)18(28)23(17)25-15(9-33-23)22(32)26-16(21(25)31)10-34-24(26)19(29)13-7-3-4-8-14(13)20(24)30/h1-8,15-16H,9-10H2/t15-,16-/m1/s1 |
| Isomeric SMILES | C1[C@@H]2C(=O)N3[C@H](CSC34C(=O)C5=CC=CC=C5C4=O)C(=O)N2C6(S1)C(=O)C7=CC=CC=C7C6=O |
| Alternate CAS | 1777807-64-3 |
| PubChem CID | 2728815 |
| Molecular Weight | 490.51 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Indanes |
| Subclass | Indanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indanediones |
| Alternative Parents | Alpha amino acids and derivatives Aryl alkyl ketones 2,5-dioxopiperazines N-alkylpiperazines Thiazolidines Tertiary carboxylic acid amides Lactams Thiohemiaminal derivatives Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indanedione - Alpha-amino acid or derivatives - Dioxopiperazine - Aryl ketone - Aryl alkyl ketone - 2,5-dioxopiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Thiazolidine - Carboxamide group - Ketone - Lactam - Dialkylthioether - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hemithioaminal - Thioether - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups. |
| External Descriptors | Not available |
| Solubility | DMSO : 41.67 mg/mL (84.95 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 490.500 g/mol |
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Exact Mass | 490.029 Da |
| Monoisotopic Mass | 490.029 Da |
| Topological Polar Surface Area | 160.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 957.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
