VPC44116 - Moligand™ , Antagonist of S1P 1 receptor;Antagonist of S1P 3 receptor;Agonist of S1P 5 receptor, CAS No.1161429-70-4, Antagonist of S1P 1 receptor;Antagonist of S1P 3 receptor;Agonist of S1P 5 receptor

CAS: 1161429-70-4 Cat. No.: V614780 PubChem CID: 11545181

GRADE & PURITY Moligand™

Synonyms

VPC-44116

Storage

Room temperature

Specifications

Synonyms

VPC-44116

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST, ANTAGONIST

Mechanism of action

Antagonist of S1P 1 receptor;Antagonist of S1P 3 receptor;Agonist of S1P 5 receptor

Names and Identifiers

Canonical Smiles

CCCCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N

IUPAC Name

[(3R)-3-amino-4-[(3-octylphenyl)amino]-4-oxobutyl]phosphonic acid

InChIKey

FMLHSOGKNHADEE-QGZVFWFLSA-N

INCHI

1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1

Isomeric SMILES

CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](CCP(=O)(O)O)N

PubChem CID

11545181

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides N-arylamides Fatty amides Organic phosphonic acids Secondary carboxylic acid amides Organophosphorus compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - N-arylamide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Organophosphonic acid - Organophosphonic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organophosphorus compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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)

S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (2 Activities)

Discover Target: S1PR5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (3 Activities)

Discover Target: S1PR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

S1PR3 Tclin Sphingosine 1-phosphate receptor 3 (1 Activities)

Discover Target: S1PR3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

Discover Target: S1PR4

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

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)

Discover Target: S1PR3

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

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)

Discover Target: S1PR2

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)

Discover Target: S1PR5

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

Mechanisms of Action

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 1161429-70-4. InChIKey FMLHSOGKNHADEE-QGZVFWFLSA-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.