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MK-3207 , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.957118-49-9, Calcitonin gene-related peptide type 1 receptor antagonist
Basic Description
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)- |
Biochemical and Physiological Mechanisms
Description:
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
ANTAGONIST
Mechanism of action
Calcitonin gene-related peptide type 1 receptor antagonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
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
Description
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
AZAANWYREOQRFB-SETSBSEESA-N
Smiles
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
Isomeric 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
Molecular Weight
557.59
Reaxy-Rn
31304635
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31304635&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
25°C: DMSO
Molecular Weight
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
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