ubrogepant - Moligand™ , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.1374248-77-7, Calcitonin gene-related peptide type 1 receptor antagonist

CAS: 1374248-77-7 Cat. No.: U614612 Molecular Weight: 549.5 PubChem CID: 68748835

GRADE & PURITY Moligand™

Synonyms

Ubrelvy (TN) | UNII-AD0O8X2QJR | SY001508 | A934103 | D10673 | Ubrogepant (USAN/INN) | Ubrogepant [USAN] | AKOS040742798 | DB15328 | AC-31965 | MS-30058 | UBROGEPANT [MI] | Q15632908 | BDBM361594 | Ubrogepantum | (6S)-N-[(3S,5S,6R)-6-Methyl-2-oxo-5-phenyl

Storage

Room temperature

Specifications

Synonyms

Ubrelvy (TN) | UNII-AD0O8X2QJR | SY001508 | A934103 | D10673 | Ubrogepant (USAN/INN) | Ubrogepant [USAN] | AKOS040742798 | DB15328 | AC-31965 | MS-30058 | UBROGEPANT [MI] | Q15632908 | BDBM361594 | Ubrogepantum | (6S)-N-[(3S, 5S, 6R)-6-Methyl-2-oxo-5-phenyl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Calcitonin gene-related peptide type 1 receptor antagonist

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CC1C(CC(C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(CC4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=CC=CC=C6
• IUPAC Name: (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• InChIKey: DDOOFTLHJSMHLN-ZQHRPCGSSA-N
• INCHI: 1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,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=CC=CC=C6
• Alternate CAS: 1374248-77-7
• PubChem CID: 68748835
• MeSH Entry Terms: 1',2',5,7-tetrahydro-N-((3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl)-2'-oxo-, (6S)- spiro(6H-cyclopenta(b)pyridine-6,3'-(3H)pyrrolo(2,3-b)pyridine)-3-carboxamide;MK-1602;ubrelvy;ubrogepant
• Molecular Weight: 549.5

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 Piperidinones Imidolactams Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds 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 - Piperidinone - Monocyclic benzene moiety - Piperidine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carbonyl group - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - 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)

Homo sapiens (32628 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 549.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 549.199 Da
• Monoisotopic Mass: 549.199 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1000.000
• 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