SCH 206272 - Moligand™ , Antagonist of NK 1 receptor;Antagonist of NK 2 receptor;Antagonist of NK 3 receptor, CAS No.226915-43-1, Antagonist of NK 1 receptor;Antagonist of NK 2 receptor;Antagonist of NK 3 receptor

CAS: 226915-43-1 Cat. No.: S613485 PubChem CID: 9875034

GRADE & PURITY Moligand™

Synonyms

SCH-206272

Storage

Room temperature

Specifications

Sinónimos

SCH-206272

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of NK 1 receptor;Antagonist of NK 2 receptor;Antagonist of NK 3 receptor

Nombres e identificadores

• Sonrisas canónicas: CO/N=C(/[C@@H](c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)N1CCC[C@@H](C1=O)CC(=O)NC)\CN(C(=O)c1cc(Cl)cc(c1)Cl)C
• IUPAC Name: 3,5-dichloro-N-[(2Z,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3R)-3-(2-methylamino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
• InChIKey: UITMLIVWRRGLLR-SUFYPKAWSA-N
• INCHI: 1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22-,27-/m1/s1
• Isómeros SMILES: CNC(=O)C[C@H]1CCCN(C1=O)C2CCN(CC2)CC[C@H](C3=CC(=C(C=C3)Cl)Cl)/C(=N/OC)/CN(C)C(=O)C4=CC(=CC(=C4)Cl)Cl
• PubChem CID: 9875034

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Dichlorobenzenes Piperidinones Aralkylamines Delta lactams Aryl chlorides Tertiary carboxylic acid amides Oxime ethers Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,2-dichlorobenzene - 1,3-dichlorobenzene - Chlorobenzene - Aralkylamine - Delta-lactam - Halobenzene - Piperidinone - Aryl chloride - Aryl halide - Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Oxime ether - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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

Objetivos asociados (humanos)

TACR3 Tchem Neuromedin-K receptor (2 Activities)

Discover Target: TACR3

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

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

TACR2 Tchem Substance-K receptor (2 Activities)

Discover Target: TACR2

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

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

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

TACR2 Tchem Neurokinin 2 receptor (3341 Activities)

Discover Target: TACR2

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

Mecanismos de acción