S516 - ≥98% , CAS No.1016543-77-3

CAS: 1016543-77-3 Cat. No.: S647217 Molecular Weight: 437.47 PubChem CID: 46929538
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
CS-0105868 | Methanone, [4-(2-amino-4-thiazolyl)-2-(1H-1,2,4-triazol-1-yl)phenyl](3,4,5-trimethoxyphenyl)- | HY-130233 | MS-27839 | SCHEMBL1044496 | S516 | S-516 | [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methano
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
5mg
S647217-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$329.90
25mg
S647217-25mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$1,399.90
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

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)

Specifications

Synonyms
CS-0105868 | Methanone, [4-(2-amino-4-thiazolyl)-2-(1H-1, 2, 4-triazol-1-yl)phenyl](3, 4, 5-trimethoxyphenyl)- | HY-130233 | MS-27839 | SCHEMBL1044496 | S516 | S-516 | [4-(2-amino-1, 3-thiazol-4-yl)-2-(1, 2, 4-triazol-1-yl)phenyl]-(3, 4, 5-trimethoxyphenyl)methano
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
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.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥98%
Names and Identifiers
Canonical SmilesCOC1=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
InChIKeyOJZSPKKXYGZDRQ-UHFFFAOYSA-N
INCHI1S/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

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBenzophenones
Intermediate Tree Nodes Not available
Direct ParentBenzophenones
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 FrameworkAromatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-15 (51914 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsomes (16955 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : 12.5 mg/mL (28.57 mM; Need ultrasonic)
Molecular Weight437.500 g/mol
XLogP33.300
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass437.116 Da
Monoisotopic Mass437.116 Da
Topological Polar Surface Area143.000 Ų
Heavy Atom Count31
Formal Charge0
Complexity602.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

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