relenopride - Moligand™ , Serotonin 4 (5-HT4) receptor agonist, CAS No.1221416-43-8, Serotonin 4 (5-HT4) receptor agonist

CAS: 1221416-43-8 Cat. No.: R613144 Formule: C₂₄H₃₀ClFN₄O₄ Poids moléculaire: 493 PubChem CID: 45275554

GRADE & PURITY Moligand™

Synonyms

1221416-43-8 | SIS5BFO4WL | BENZAMIDE, 4-AMINO-N-((1-((3S)-3-((AMINOCARBONYL)OXY)-3-(4-FLUOROPHENYL)PROPYL)-4-PIPERIDINYL)METHYL)-5-CHLORO-2-METHOXY- | Relenopride (USAN/INN) | RELENOPRIDE [WHO-DD] | DB12798 | DTXSID50153530 | GTPL8427 | SCHEMBL2335988 |

Storage

Room temperature

Specifications

Synonymes

1221416-43-8 | SIS5BFO4WL | BENZAMIDE, 4-AMINO-N-((1-((3S)-3-((AMINOCARBONYL)OXY)-3-(4-FLUOROPHENYL)PROPYL)-4-PIPERIDINYL)METHYL)-5-CHLORO-2-METHOXY- | Relenopride (USAN/INN) | RELENOPRIDE [WHO-DD] | DB12798 | DTXSID50153530 | GTPL8427 | SCHEMBL2335988 |

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Serotonin 4 (5-HT4) receptor agonist

Propriétés du produit

ALogP

3.2

Noms et identifiants

Sourires canoniques

COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CC[C@@H](c1ccc(cc1)F)OC(=O)N)Cl

IUPAC Name

[(1S)-3-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)propyl] carbamate

InChIKey

KGMMSPVVHZGPHL-NRFANRHFSA-N

INCHI

1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1

Isomères SMILES

COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CC[C@@H](C3=CC=C(C=C3)F)OC(=O)N)Cl)N

PubChem CID

45275554

Poids moléculaire

493

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzyloxycarbonyls Aminophenyl ethers Benzamides Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Aralkylamines Fluorobenzenes Chlorobenzenes Piperidines Aryl chlorides Aryl fluorides Carbamate esters Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Organic oxides Organochlorides Primary amines Organofluorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - 3-halobenzoic acid or derivatives - Aminobenzamide - Halobenzoic acid or derivatives - Benzamide - Aminophenyl ether - Methoxyaniline - Benzoyl - Phenoxy compound - Phenol ether - Anisole - Aniline or substituted anilines - Methoxybenzene - Chlorobenzene - Halobenzene - Aralkylamine - Alkyl aryl ether - Fluorobenzene - Aryl halide - Piperidine - Aryl fluoride - Aryl chloride - Carbamic acid ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to 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

Cibles associées (humaines)

HTR4 Tclin 5-hydroxytryptamine receptor 4 (1 Activities)

Discover Target: HTR4

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

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

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

Propriétés chimiques et physiques

• Poids moléculaire: 493.000 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 492.194 Da
• Monoisotopic Mass: 492.194 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 659.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1221416-43-8, the molecular formula is C24H30ClFN4O4, and the molecular weight is 493 g/mol. InChIKey KGMMSPVVHZGPHL-NRFANRHFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.