Benzamide, N-((1R,2E)-1-((3,4-dichlorophenyl)methyl)-4-(((3R)-hexahydro-2-oxo-1H-azepin-3-yl)amino)-4-oxo-2-butenyl)-N-methyl-3,5-bis(trifluoromethyl)- , Neurokinin 1 receptor antagonist, CAS No.398507-81-8, Neurokinin 1 receptor antagonist

CAS: 398507-81-8 Cat. No.: B671067 Molecular Weight: 624.4 PubChem CID: 9939040

Synonyms

UNII-G9BL4978MZ | SCHEMBL16353812 | CHEMBL105060 | N-[(R,R)-(E)-(3,4-dichlorobenzyl)-3-(2-oxoazepan-3-yl)carbamoyl]allyl-N-methyl-3,5-bis(trifluoromethyl)benzamide | Q27278966 | N-[(E)-(R)-1-(3,4-Dichloro-benzyl)-3-((R)-2-oxo-azepan-3-ylcarbamoyl)-allyl]-

Storage

Room temperature

Specifications

Synonyms

UNII-G9BL4978MZ | SCHEMBL16353812 | CHEMBL105060 | N-[(R, R)-(E)-(3, 4-dichlorobenzyl)-3-(2-oxoazepan-3-yl)carbamoyl]allyl-N-methyl-3, 5-bis(trifluoromethyl)benzamide | Q27278966 | N-[(E)-(R)-1-(3, 4-Dichloro-benzyl)-3-((R)-2-oxo-azepan-3-ylcarbamoyl)-allyl]-

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Neurokinin 1 receptor antagonist

Product Properties

• ALogP: 6.2

Names and Identifiers

• Canonical Smiles: CN(C(CC1=CC(=C(C=C1)Cl)Cl)C=CC(=O)NC2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[(E,2R)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
• INCHI: 1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1
• Isomeric SMILES: CN([C@H](CC1=CC(=C(C=C1)Cl)Cl)/C=C/C(=O)N[C@@H]2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
• PubChem CID: 9939040
• Molecular Weight: 624.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Amphetamines and derivatives Benzamides Benzoyl derivatives Caprolactams Dichlorobenzenes Azepanes N-acyl amines Aryl chlorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organochlorides Carbonyl compounds Organofluorides Organonitrogen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - 1,2-dichlorobenzene - Caprolactam - Benzoyl - Halobenzene - Chlorobenzene - Azepane - N-acyl-amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Organofluoride - Alkyl halide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

TACR1 Tclin Substance-P receptor (2 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

Mechanisms of Action