ONO 8130 - Moligand™, ≥98%(HPLC) , Antagonist of EP 1 receptor, CAS No.459841-96-4, Antagonist of EP 1 receptor

CAS: 459841-96-4 Cat. No.: O287851 Molecular Weight: 500.63

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AC-36636 | BDBM190564 | 4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid | Benzoic acid, 4-(((2,3-dihydro-6-((2-methylpropyl)((4-methyl-2-thiazolyl)sulfonyl)amino)-1H-inden-5-yl)oxy)methyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

ONO-8130 is an orally effective and selective antagonist of the prostaglandin EP1 receptor. ONO-8130 blocks ERK phosphorylation in the L6 spinal cord. ONO-8130 can relieve bladder pain in cystitis mice induced by cyclophosphamide. ONO-8130 can be used in the study of interstitial cystitis

Specifications

Synonyms

AC-36636 | BDBM190564 | 4-[[6-[2-methylpropyl-[(4-methyl-1, 3-thiazol-2-yl)sulfonyl]amino]-2, 3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid | Benzoic acid, 4-(((2, 3-dihydro-6-((2-methylpropyl)((4-methyl-2-thiazolyl)sulfonyl)amino)-1H-inden-5-yl)oxy)methyl)

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

EP1receptor antagonist. Exhibits analgesic effect in a mouse mode of cystitis. Orally bioavailable.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of EP 1 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CSC(=N1)S(=O)(=O)N(CC(C)C)C2=C(C=C3CCCC3=C2)OCC4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
• InChIKey: IOXMDBQCUCDLAF-UHFFFAOYSA-N
• INCHI: 1S/C25H28N2O5S2/c1-16(2)13-27(34(30,31)25-26-17(3)15-33-25)22-11-20-5-4-6-21(20)12-23(22)32-14-18-7-9-19(10-8-18)24(28)29/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,28,29)
• Isomeric SMILES: CC1=CSC(=N1)S(=O)(=O)N(CC(C)C)C2=C(C=C3CCCC3=C2)OCC4=CC=C(C=C4)C(=O)O
• Alternate CAS: 459841-96-4
• Molecular Weight: 500.63
• Reaxy-Rn: 11784819
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11784819&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Indanes Benzoic acids Phenol ethers Benzoyl derivatives Alkyl aryl ethers 2,4-disubstituted thiazoles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Indane - Benzoyl - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Organosulfonic acid amide - Azole - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiazole - Sulfonyl - Azacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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)

PTGER1 Tclin Prostaglandin E2 receptor EP1 subtype (0 Activities)

Discover Target: PTGER1

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)

Discover Target: PTGER1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 50.06, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 10.01, Max Conc. mM: 20
• Molecular Weight: 500.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 500.144 Da
• Monoisotopic Mass: 500.144 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 794.000
• 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