Masilukast , CAS No.136564-68-6

CAS: 136564-68-6 Cat. No.: M1059405 PubChem CID: 204056

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

ANTAGONIST

Names and Identifiers

Canonical Smiles

CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)C(=O)NCC(C)CC(F)(F)F)C)OC

IUPAC Name

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]indole-5-carboxamide

InChIKey

ULMFXAMQUGLVGA-LJQANCHMSA-N

INCHI

1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)C(=O)NC[C@H](C)CC(F)(F)F)C)OC

Alternate CAS

136564-68-6

PubChem CID

204056

MeSH Entry Terms

4-((5-((2-methyl-4,4,4-trifluorobutyl)carbamoyl)-1-methylindol-3-yl)methyl)-3-methoxy-N-((2-methylphenyl)sulfonyl)benzamide;Zeneca ZD 3523;Zeneca ZD-3523

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Benzenesulfonamides 3-alkylindoles N-alkylindoles Benzenesulfonyl compounds Benzoic acids and derivatives Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Toluenes Alkyl aryl ethers N-methylpyrroles Heteroaromatic compounds Aminosulfonyl compounds Organosulfonic acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - 3-alkylindole - N-alkylindole - Benzenesulfonamide - Indole - Benzoic acid or derivatives - Benzenesulfonyl group - Phenol ether - Benzoyl - Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Toluene - Benzenoid - Substituted pyrrole - N-methylpyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Pyrrole - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organopnictogen compound - Alkyl fluoride - Alkyl halide - Organohalogen compound - Organofluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

Chemical and Physical Properties

• Molecular Weight: 615.700 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 615.201 Da
• Monoisotopic Mass: 615.201 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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