Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2022-03-07 02:51:43 UTC |
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HMDB ID | HMDB0014725 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cinalukast |
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Description | Cinalukast belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Cinalukast is a drug which is used for protection against second- phase inflamation in exercise-induced bronchoconstriction and asthma. Based on a literature review very few articles have been published on Cinalukast. |
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Structure | CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+ |
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Synonyms | Value | Source |
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3'-((e)-2-(4-Cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid | ChEBI | 3'-((e)-2-(4-Cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilate | Generator | 4-(3-(2-(4-Cyclobutyl-2-thiazolyl)ethenyl)phenylamino)-2,2-diethyl-4-oxobutanoic acid | HMDB |
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Chemical Formula | C23H28N2O3S |
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Average Molecular Weight | 412.545 |
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Monoisotopic Molecular Weight | 412.182063462 |
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IUPAC Name | 3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid |
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Traditional Name | cinalukast |
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CAS Registry Number | 128312-51-6 |
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SMILES | CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+ |
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InChI Key | BZMKNPGKXJAIDV-VAWYXSNFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Anilides |
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Direct Parent | Anilides |
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Alternative Parents | |
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Substituents | - Anilide
- Styrene
- N-arylamide
- 2,4-disubstituted 1,3-thiazole
- Fatty amide
- Fatty acyl
- Azole
- Heteroaromatic compound
- Thiazole
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.00087 g/L | Not Available | LogP | 4 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cinalukast,1TMS,isomer #1 | CCC(CC)(CC(=O)NC1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)C(=O)O[Si](C)(C)C | 3619.9 | Semi standard non polar | 33892256 | Cinalukast,1TMS,isomer #2 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C)C(=O)O | 3550.2 | Semi standard non polar | 33892256 | Cinalukast,2TMS,isomer #1 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3421.7 | Semi standard non polar | 33892256 | Cinalukast,2TMS,isomer #1 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3417.8 | Standard non polar | 33892256 | Cinalukast,2TMS,isomer #1 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 4086.3 | Standard polar | 33892256 | Cinalukast,1TBDMS,isomer #1 | CCC(CC)(CC(=O)NC1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3835.4 | Semi standard non polar | 33892256 | Cinalukast,1TBDMS,isomer #2 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C(C)(C)C)C(=O)O | 3750.3 | Semi standard non polar | 33892256 | Cinalukast,2TBDMS,isomer #1 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3789.8 | Semi standard non polar | 33892256 | Cinalukast,2TBDMS,isomer #1 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3878.4 | Standard non polar | 33892256 | Cinalukast,2TBDMS,isomer #1 | CCC(CC)(CC(=O)N(C1=CC=CC(/C=C/C2=NC(C3CCC3)=CS2)=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 4153.6 | Standard polar | 33892256 |
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