Atogepant - Moligand™, ≥98% , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.1374248-81-3, Calcitonin gene-related peptide type 1 receptor antagonist

CAS: 1374248-81-3 Cat. No.: A607801 Molecular Weight: 603.52 PubChem CID: 72163100

GRADE & PURITY Moligand™, ≥98%

Synonyms

example 4 [US20120122911] | MS-30639 | SCHEMBL4570348 | (3'S)-1',2',5,7-Tetrahydro-N-((3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidinyl)-2'-oxospiro(6H-cyclopenta(b)pyridine-6,3'-(3H)pyrrolo(2,3-b)pyridine)-3-carbo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

example 4 [US20120122911] | MS-30639 | SCHEMBL4570348 | (3'S)-1', 2', 5, 7-Tetrahydro-N-((3S, 5S, 6R)-6-methyl-2-oxo-1-(2, 2, 2-trifluoroethyl)-5-(2, 3, 6-trifluorophenyl)-3-piperidinyl)-2'-oxospiro(6H-cyclopenta(b)pyridine-6, 3'-(3H)pyrrolo(2, 3-b)pyridine)-3-carbo

Specifications & Purity

Moligand™, ≥98%

Storage

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 type 1 receptor antagonist

Purity

≥98%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Pubchem Sid: 528763335
• Canonical Smiles: O=C(c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2)N[C@H]1C[C@H]([C@H](N(C1=O)CC(F)(F)F)C)c1c(F)ccc(c1F)F
• IUPAC Name: (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• InChIKey: QIVUCLWGARAQIO-OLIXTKCUSA-N
• INCHI: 1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=C(C=CC(=C6F)F)F
• PubChem CID: 72163100
• Molecular Weight: 603.52

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: Phenylpiperidines Pyridinecarboxylic acids and derivatives Pyrrolopyridines Delta lactams Fluorobenzenes Piperidinones Imidolactams Aryl fluorides Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Phenylpiperidine - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Delta-lactam - Fluorobenzene - Halobenzene - Piperidinone - Benzenoid - Pyridine - Aryl fluoride - Piperidine - Imidolactam - Aryl halide - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic 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)

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 (0 Activities)

Discover Target: CALCRL

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 603.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 603.171 Da
• Monoisotopic Mass: 603.171 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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