mocravimod - Moligand™ , CAS No.509092-16-4

CAS: 509092-16-4 Cat. No.: M611979 EC Number: 189-577-9 PubChem CID: 11155874

GRADE & PURITY Moligand™

Synonyms

mocravimod | KRP203 | GTPL9727 | Q27293620 | IINUNQPYJGJCJI-UHFFFAOYSA-N | DTXSID30965173 | 2-Amino-2-(4-((3-(benzyloxy)phenyl)thio)-2-chlorophenethyl)propane-1,3-diol | MOCRAVIMOD [WHO-DD] | 1,3-Propanediol, 2-amino-2-(2-(2-chloro-4-((3-(phenylmethoxy)ph

Storage

Room temperature

Specifications

Synonyms

mocravimod | KRP203 | GTPL9727 | Q27293620 | IINUNQPYJGJCJI-UHFFFAOYSA-N | DTXSID30965173 | 2-Amino-2-(4-((3-(benzyloxy)phenyl)thio)-2-chlorophenethyl)propane-1,3-diol | MOCRAVIMOD [WHO-DD] | 1,3-Propanediol, 2-amino-2-(2-(2-chloro-4-((3-(phenylmethoxy)ph

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(CO)N)Cl
• IUPAC Name: 2-amino-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propane-1,3-diol
• InChIKey: IINUNQPYJGJCJI-UHFFFAOYSA-N
• INCHI: 1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(CO)N)Cl
• Alternate CAS: 509092-16-4,509088-69-1
• PubChem CID: 11155874

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Phenoxy compounds Phenol ethers Chlorobenzenes Aralkylamines Alkyl aryl ethers Aryl chlorides 1,2-aminoalcohols Sulfenyl compounds Primary alcohols Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Phenoxy compound - Phenol ether - Thiophenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,2-aminoalcohol - Ether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alcohol - Amine - Primary alcohol - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 444.000 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 443.132 Da
• Monoisotopic Mass: 443.132 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 487.000
• 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

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 509092-16-4. InChIKey IINUNQPYJGJCJI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.