OPC 21268 - Moligand™, ≥98%(HPLC) , Antagonist of OT receptor;Antagonist of V 1A receptor;Antagonist of V 2 receptor, CAS No.131631-89-5, Antagonist of OT receptor;Antagonist of V 1A receptor;Antagonist of V 2 receptor

CAS: 131631-89-5 Cat. No.: O287257 Molecular Weight: 449.54 EC Number: 683-581-9

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

Pharmakon1600-01301020 | 3-(DIMETHYLDODECYLAMMONIO)PROPANE-1-SULFONATE | F0001-0544 | FT-0700164 | A856968 | MS-28145 | N-(3-(4-(4-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)piperidine-1-carbonyl)phenoxy)propyl)acetamide | BCP14853 | GTPL2196 | SCHEMBL3504368 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

Fuscoside (OPC-21268) is an orally effective, nonpeptide, Vasotocin V1 receptor antagonist with an IC50 of 0.4 μM.

Specifications

Synonyms

Pharmakon1600-01301020 | 3-(DIMETHYLDODECYLAMMONIO)PROPANE-1-SULFONATE | F0001-0544 | FT-0700164 | A856968 | MS-28145 | N-(3-(4-(4-(2-oxo-3, 4-dihydroquinolin-1(2H)-yl)piperidine-1-carbonyl)phenoxy)propyl)acetamide | BCP14853 | GTPL2196 | SCHEMBL3504368 |

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Nonpeptide Vasotocin V1receptor antagonist. Displays greater affinity for rat V1than human V1(Kivalues are 25 and 8800 nM respectively). Exhibits 1000-fold selectivity for V1receptors over V2receptors. Orally active.OPC-21268 is one of 2 non-peptide V1a s

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of OT receptor;Antagonist of V 1A receptor;Antagonist of V 2 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488187520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187520
• Canonical Smiles: CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43
• IUPAC Name: N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]acetamide
• InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
• INCHI: 1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
• Isomeric SMILES: CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43
• Molecular Weight: 449.54
• Reaxy-Rn: 6354855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6354855&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Hydroquinolones Hydroquinolines Benzamides Phenoxy compounds Phenol ethers Alkyl aryl ethers Tertiary carboxylic acid amides Acetamides Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Tertiary carboxylic acid amide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• 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)

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

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

AVPR2 Tclin Vasopressin V2 receptor (1 Activities)

Discover Target: AVPR2

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

OXTR Tclin Oxytocin receptor (1 Activities)

Discover Target: OXTR

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

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

Discover Target: AVPR2

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

OXTR Tclin Oxytocin receptor (1962 Activities)

Discover Target: OXTR

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

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Avpr1b Vasopressin V1 receptor (358 Activities)

Discover Target: Avpr1b

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 44.95, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 11.24, Max Conc. mM: 25
• Molecular Weight: 449.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 449.231 Da
• Monoisotopic Mass: 449.231 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 683.000
• 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