2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide , Vasotocin V1a receptor antagonist, CAS No.44428551, Vasotocin V1a receptor antagonist

CAS: 44428551 Cat. No.: R671183 Molecular Weight: 771.9

Synonyms

CHEMBL244243 | Q21098891 | BDBM50202910 | 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide | ZPKHVQNRKMCYGL-AF

Storage

Room temperature

Specifications

Synonyms

CHEMBL244243 | Q21098891 | BDBM50202910 | 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide | ZPKHVQNRKMCYGL-AF

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Vasotocin V1a receptor antagonist

Product Properties

• ALogP: 6

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=CC=C1)C(F)(F)F)NC(=O)C(CC(=O)N2CCC(CC2)N3CCCCC3)N4C(C(C4=O)N5C(COC5=O)C6=CC=CC=C6)C=CC7=CC=CC=C7
• IUPAC Name: (2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
• InChIKey: ZPKHVQNRKMCYGL-AFAPVMNMSA-N
• INCHI: 1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,
• Isomeric SMILES: C[C@H](C1=CC(=CC=C1)C(F)(F)F)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7
• Molecular Weight: 771.9
• Reaxy-Rn: 10754051
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10754051&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Asparagine and derivatives Trifluoromethylbenzenes N-acylpiperidines Styrenes Aminopiperidines N-acyl amines Oxazolidinones Carbamate esters Tertiary carboxylic acid amides Secondary carboxylic acid amides Azetidines Trialkylamines Azacyclic compounds Oxacyclic compounds Organofluorides Organic oxides Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Asparagine or derivatives - Alpha-amino acid or derivatives - Trifluoromethylbenzene - N-acyl-piperidine - Styrene - 4-aminopiperidine - N-acyl-amine - Fatty amide - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Oxazolidinone - Piperidine - Carbamic acid ester - Oxazolidine - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Azetidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Azacycle - Oxacycle - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another 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

Associated Targets(Human)

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

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

Mechanisms of Action