Lasmiditan succinate - ≥99% , Serotonin 1f (5-HT1f) receptor agonist, CAS No.439239-92-6, Serotonin 1f (5-HT1f) receptor agonist

CAS: 439239-92-6 Cat. No.: L413481 분자식: C₄₂H₄₂F₆N₆O₈ 분자량: 872.81 EC 번호: 815-300-4 PubChem CID: 46927777

GRADE & PURITY ≥99%

Synonyms

butanedioic acid;2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide | LASMIDITAN SUCCINATE [ORANGE BOOK] | 2,4,6-Trifluoro-N-(6-((1-methylpiperidin-4-yl)carbonyl)pyridin-2-yl)benzamide hemisuccinate | LASMIDITAN SUCCINATE [JAN] | 2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Lasmiditan succinate (COL-144, LY573144) is a novel, centrally acting, highly selective5-HT(1F) receptoragonist (Ki=2.21 nM) without vasoconstrictor activity.

Targets

5-HT(1F) (Cell-free assay) 2.21 nM(Ki)

In vitro

Lasmiditan shows higher selectivity for the 5-HT(1F) receptor relative to other 5-HT(1) receptor subtypes than the first generation 5-HT(1F) receptor agonist LY334370.

In vivo

Lasmiditan is orally active in two in vivo models of migraine that involve electrical stimulation of the trigeminal ganglion. After oral administration, lasmiditan potently decreases dural plasma protein extravasation and the number of c-fos positive cells in the trigeminal nucleus caudalis at a dose of 3 mg/kg.

Specifications

동의어

butanedioic acid;2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide | LASMIDITAN SUCCINATE [ORANGE BOOK] | 2,4,6-Trifluoro-N-(6-((1-methylpiperidin-4-yl)carbonyl)pyridin-2-yl)benzamide hemisuccinate | LASMIDITAN SUCCINATE [JAN] | 2

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Lasmiditan succinate (COL-144, LY573144) is a novel, centrally acting, highly selective 5-HT(1F) receptor agonist (Ki=2.21 nM) without vasoconstrictor activity.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

작동 메커니즘

Serotonin 1f (5-HT1f) receptor agonist

순수함

≥99%

제품 특성

• ALogP: 0.4
• HBD 수: 2
• 회전 가능한 결합: 11

이름과 식별자

• Pubchem Sid: 504770870
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770870
• 정식 스마일: CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F.CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F.C(CC(=O)O)C(=O)O
• IUPAC Name: butanedioic acid;2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide
• InChIKey: MSOIHUHNGPOCTH-UHFFFAOYSA-N
• INCHI: 1S/2C19H18F3N3O2.C4H6O4/c2*1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2*2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8)
• 이성체 SMILES: CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F.CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F.C(CC(=O)O)C(=O)O
• PubChem CID: 46927777
• 분자량: 872.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Aryl fluorides Pyridines and derivatives Dicarboxylic acids and derivatives Fatty acids and conjugates Piperidines Gamma-amino ketones Imidolactams Vinylogous halides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Not available
• Substituents: 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Aryl ketone - Aryl alkyl ketone - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Gamma-aminoketone - Fatty acid - Dicarboxylic acid or derivatives - Piperidine - Pyridine - Aryl fluoride - Imidolactam - Heteroaromatic compound - Vinylogous halide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Ketone - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 100 mg/mL (114.57 mM); Water: 14 mg/mL (16.04 mM); Ethanol: 9 mg/mL (10.31 mM)
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 114.572472817681
• 물(mg/mL) 최대 용해도: 14
• 물(mM) 최대 용해도: 16.0401461944753
• 분자량: 872.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 11
• Exact Mass: 872.297 Da
• Monoisotopic Mass: 872.297 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

XLogP3