SSR126768A - Moligand™ , Antagonist of OT receptor;Antagonist of V 1A receptor, CAS No.S613718, Antagonist of OT receptor;Antagonist of V 1A receptor

CAS: S613718 Cat. No.: S613718 PubChem CID: 10461270

GRADE & PURITY Moligand™

Synonyms

Q27088875 | DTXSID80873198 | 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide | GTPL2201 | AKOS040749562 | SSR126768A | SSR-126768A | (R)-4-chloro-3-(5-chloro-1-(2,4-dimethoxybenzy

Storage

Room temperature

Specifications

Sinonimi

Q27088875 | DTXSID80873198 | 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide | GTPL2201 | AKOS040749562 | SSR126768A | SSR-126768A | (R)-4-chloro-3-(5-chloro-1-(2,4-dimethoxybenzy

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of OT receptor;Antagonist of V 1A receptor

Nomi e identificatori

• Sorrisi canonici: CCN(C(=O)c1ccc(c(c1)[C@@]1(C)c2cc(Cl)ccc2N(C1=O)Cc1ccc(cc1OC)OC)Cl)Cc1cccnc1
• IUPAC Name: 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
• InChIKey: UENRBNCNIZQNTR-XIFFEERXSA-N
• INCHI: 1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1
• Isomeri SMILES: CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)[C@]3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
• PubChem CID: 10461270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: 4-halobenzoic acids and derivatives Indoles and derivatives Benzamides Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Pyridines and derivatives Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Indole or derivatives - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Pyridine - Aryl halide - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

Obiettivi associati (umani)

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

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

OXTR Tclin Oxytocin receptor (0 Activities)

Discover Target: OXTR

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

Proprietà chimiche e fisiche

• Peso molecolare: 604.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 603.169 Da
• Monoisotopic Mass: 603.169 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 941.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Domande frequenti

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 S613718. InChIKey UENRBNCNIZQNTR-XIFFEERXSA-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.