Zavegepant - Moligand™, ≥98% , Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 antagonist, CAS No.1337918-83-8, Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 antagonist

CAS: 1337918-83-8 Cat. No.: Z614950 Molecular Weight: 638.80

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-134992 | BHV3500 | BHV-3500 | BHV 3500 | BMS-742413-01 | SCHEMBL107428 | 1-Piperidinecarboxamide, 4-(1,2-dihydro-2-oxo-3-quinolinyl)-N-((1R)-1-((7-methyl-1H-indazol-5-yl)methyl)-2-(4-(1-methyl-4-piperidinyl)-1-piperazinyl)-2-oxoethyl)- | (R)-N-(3-(7-Me

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vazegepant (Zavegepant) is a calcitonin gene-related peptide CGRP receptor antagonist with potential for acute research in migraine, can be administered intranasally. CGRP is an important trigger in migraine pathophysiology.

Specifications

Synonyms

HY-134992 | BHV3500 | BHV-3500 | BHV 3500 | BMS-742413-01 | SCHEMBL107428 | 1-Piperidinecarboxamide, 4-(1, 2-dihydro-2-oxo-3-quinolinyl)-N-((1R)-1-((7-methyl-1H-indazol-5-yl)methyl)-2-(4-(1-methyl-4-piperidinyl)-1-piperazinyl)-2-oxoethyl)- | (R)-N-(3-(7-Me

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 antagonist

Purity

≥98%

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CN1CCC(CC1)N1CCN(CC1)C(=O)[C@H](NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O)Cc1cc(C)c2c(c1)cn[nH]2
• IUPAC Name: N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
• InChIKey: JJVAPHYEOZSKJZ-JGCGQSQUSA-N
• INCHI: 1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1
• Isomeric SMILES: CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=CC=CC=C7NC6=O
• Alternate CAS: 1414976-20-7
• Molecular Weight: 638.80

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-carbamoyl-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-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Hydroquinolones Hydroquinolines Piperidinecarboxamides Indazoles Aminopiperidines Pyridinones N-alkylpiperazines Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Pyrazoles Trialkylamines Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Dihydroquinolone - Dihydroquinoline - Quinoline - Benzopyrazole - Indazole - 1-piperidinecarboxamide - Piperidinecarboxamide - N-alkylpiperazine - Pyridinone - 4-aminopiperidine - Benzenoid - 1,4-diazinane - Pyridine - Piperidine - Piperazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Azole - Pyrazole - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Lactam - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Amine - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl 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)

RAMP1 Tclin Receptor activity-modifying protein 1 (0 Activities)

Discover Target: RAMP1

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

CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (1 Activities)

Discover Target: CALCRL

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (1509 Activities)

Discover Target: CALCRL

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

Caco-2 (12174 Activities)

Explore this target

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Cynomolgus monkey (4946 Activities)

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

Callithrix jacchus (111 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 638.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 638.369 Da
• Monoisotopic Mass: 638.369 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1160.000
• 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