MK-3207 , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.957118-49-9, Calcitonin gene-related peptide type 1 receptor antagonist

CAS: 957118-49-9 Cat. No.: M127953 分子式: C₃₁H₂₉F₂N₅O₃ 分子量: 557.59

Synonyms

MK3207 | MK-3207 | MS-30150 | HY-10301 | UNII-5C44M1QYCC | BDBM50356282 | BCP9000934 | 6,9-Diazaspiro(4.5)decane-9-acetamide, 8-(3,5-difluorophenyl)-10-oxo-N-((2R)-1,1',2',3-tetrahydro-2'-oxospiro(2H-indene-2,3'-(3H)pyrrolo(2,3-b)pyridin)-5-yl)-, (8R)- |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

MK3207 | MK-3207 | MS-30150 | HY-10301 | UNII-5C44M1QYCC | BDBM50356282 | BCP9000934 | 6,9-Diazaspiro(4.5)decane-9-acetamide, 8-(3,5-difluorophenyl)-10-oxo-N-((2R)-1,1',2',3-tetrahydro-2'-oxospiro(2H-indene-2,3'-(3H)pyrrolo(2,3-b)pyridin)-5-yl)-, (8R)- |

生化学的・生理学的メカニズム

Description:
IC50 Value: 0.024 nM (Ki, Human CGRP) [1]
MK-3207 is a potent and orally bioavailable CGRP receptor antagonist. In common with other CGRP receptor antagonists, MK-3207 displays lower affinity for human CGRP receptor

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

作用メカニズム

Calcitonin gene-related peptide type 1 receptor antagonist

製品の性質

• ALogP: 2.8

名前と識別子

• カノニカル・スマイル: C1CCC2(C1)C(=O)N(C(CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4
• IUPAC Name: 2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
• InChIKey: AZAANWYREOQRFB-SETSBSEESA-N
• INCHI: 1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
• 異性体SMILES: C1CCC2(C1)C(=O)N([C@@H](CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(C[C@@]6(C5)C7=C(NC6=O)N=CC=C7)C=C4
• 分子量: 557.59
• Reaxy-Rn: 31304635
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31304635&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylpiperazines Alpha amino acids and derivatives N-piperazineacetamides Pyrrolopyridines Indanes N-arylamides Aralkylamines N-alkylpiperazines Fluorobenzenes Pyridines and derivatives Imidolactams Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkylamines Organofluorides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Phenylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Indane - Pyrrolopyridine - N-arylamide - Fluorobenzene - Halobenzene - Aralkylamine - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridine - Imidolactam - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Organonitrogen compound - Organofluoride - Organic nitrogen compound - Amine - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

関連ターゲット（人間）

CALCA Tclin Calcitonin gene-related peptide 1 (2 Activities)

Discover Target: CALCA

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

CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (2 Activities)

Discover Target: CALCRL

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

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

Homo sapiens (32628 Activities)

Explore this target

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

CALCA Tclin Calcitonin gene-related peptide 1 (214 Activities)

Discover Target: CALCA

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

RAMP1 Tclin Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (193 Activities)

Discover Target: RAMP1

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

関連ターゲット（非人間）

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rhesus monkey (3147 Activities)

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

LLC-PK1 (2135 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: 25°C: DMSO
• 分子量: 557.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 557.224 Da
• Monoisotopic Mass: 557.224 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 957118-49-9, the molecular formula is C31H29F2N5O3, and the molecular weight is 557.59 g/mol. InChIKey AZAANWYREOQRFB-SETSBSEESA-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.