Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
≥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.
S516 (Compound 22) is an active metabolite of CKD-516 and a potent tubulin polymerization inhibitor with an IC 50 of 4.29 μM. S516 has marked antitumor activity
In Vitro
S516 has potent cytotoxicity with IC 50 s of 4.8 nM, 42.8 nM and 24.9 nM for HL-60, HCT116 and HCT15 cells, respectively. S516 (Compound 22; 30 nM; 16 hours; HL60 cells) treatmemt causes significant arrest of cells at the G2/M phase, resulting in apoptosis with concomitant loss of G0/G1 phase. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Cycle AnalysisCell Line: HL60 cells Concentration: 30 nM Incubation Time: 16 hours Result: Caused significant arrest of cells at the G2/M phase, resulting in apoptosis with concomitant loss of G0/G1 phase.
In Vivo
S516 (Compound 22; 5-10 mg/kg; intraperitoneal injection; mice) treatment has promising antitumor activity (inhibition ratio (IR)> 63%) in human LX-1 lung cancer and CX-1 colon cancer mouse xenografts . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Mice bearing 3LL lung cancer Dosage: 5 mg/kg, 10 mg/kg Administration: Intraperitoneal injection Result: Had promising antitumor activity (inhibition ratio (IR)> 63%).
Form:Solid
IC50& Target:IC50: 4.29 μM (tubulin polymerization)
| Canonical Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C=C(C=C2)C3=CSC(=N3)N)N4C=NC=N4 |
|---|---|
| IUPAC Name | [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone |
| InChIKey | OJZSPKKXYGZDRQ-UHFFFAOYSA-N |
| INCHI | 1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25) |
| Isomeric SMILES | COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C=C(C=C2)C3=CSC(=N3)N)N4C=NC=N4 |
| Alternate CAS | 1016543-77-3 |
| PubChem CID | 46929538 |
| Molecular Weight | 437.47 |
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 | Benzene and substituted derivatives |
| Subclass | Benzophenones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzophenones |
| Alternative Parents | Aryl-phenylketones Diphenylmethanes Phenyl-1,2,4-triazoles Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Vinylogous amides Azacyclic compounds Primary amines Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenyltriazole - Phenyl-1,2,4-triazole - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Methoxybenzene - Alkyl aryl ether - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Vinylogous amide - Heteroaromatic compound - Azole - 1,2,4-triazole - Triazole - Thiazole - Ketone - Azacycle - Organoheterocyclic compound - Ether - Amine - Primary amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | DMSO : 12.5 mg/mL (28.57 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 437.500 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Exact Mass | 437.116 Da |
| Monoisotopic Mass | 437.116 Da |
| Topological Polar Surface Area | 143.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 602.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |