SB 235375 - Moligand™ , Antagonist of NK 3 receptor, CAS No.224961-34-6, Antagonist of NK 3 receptor

CAS: 224961-34-6 Cat. No.: S613448 PubChem CID: 9846078

GRADE & PURITY Moligand™

Synonyms

BDBM85845 | SB 235375 | (-)-(S)-N-(alpha-Ethylbenzyl)-3-(carboxymethoxy)-2-phenylquinoline-4-carboxamide | GTPL5772 | PDSP1_000973 | N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)quinoline-4-carboxamide | Acetic acid, ((2-phenyl-4-((((1S)-1-phenylprop

Storage

Room temperature

Specifications

Synonyms

BDBM85845 | SB 235375 | (-)-(S)-N-(alpha-Ethylbenzyl)-3-(carboxymethoxy)-2-phenylquinoline-4-carboxamide | GTPL5772 | PDSP1_000973 | N-[(S)-1-Phenylpropyl]-2-phenyl-3-(carboxymethoxy)quinoline-4-carboxamide | Acetic acid, ((2-phenyl-4-((((1S)-1-phenylprop

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of NK 3 receptor

Names and Identifiers

• Canonical Smiles: CC[C@@H](c1ccccc1)NC(=O)c1c(OCC(=O)O)c(nc2c1cccc2)c1ccccc1
• IUPAC Name: 2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetic acid
• InChIKey: RJIWGNBRTQFKBW-NRFANRHFSA-N
• INCHI: 1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1
• Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCC(=O)O
• PubChem CID: 9846078

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxamides Phenylpyridines Pyridinecarboxylic acids and derivatives Phenylpropanes Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxamide - 2-phenylpyridine - Phenylpropane - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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)

TACR3 Tchem Neuromedin-K receptor (1 Activities)

Discover Target: TACR3

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

Chemical and Physical Properties

• Molecular Weight: 440.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 440.174 Da
• Monoisotopic Mass: 440.174 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 644.000
• 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