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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 , Vasopressin V1a receptor antagonist, CAS No.44428551, Vasotocin V1a receptor antagonist
Molecular Weight: 771.9
PubChem CID:
44428551
Basic Description
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
Action Type
ANTAGONIST
Mechanism of action
Vasotocin V1a receptor antagonist
Taxonomic Classification
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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,
InChIKey
ZPKHVQNRKMCYGL-AFAPVMNMSA-N
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
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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