MRS 1845 - Moligand™, ≥97% , CAS No.544478-19-5

CAS: 544478-19-5 Cat. No.: M336287 Molecular Weight: 398.41

GRADE & PURITY Moligand™, ≥97%

Synonyms

1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-1-(2-propynyl)-3,5-pyridinedicarboxylic acid ethyl, methyl ester | 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-prop-2-ynyl-4H-pyridine-3,5-dicarboxylate | N-Propargylnitrendipene | SCHEMBL8226144 | MRS1

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

MRS 1845 is a potent calcium channel protein inhibitor and inhibits capacitative Ca|2+|influx in HL-60 cells (IC|50|= 1.7 mM).

Specifications

Synonyms

1, 4-Dihydro-2, 6-dimethyl-4-(3-nitrophenyl)-1-(2-propynyl)-3, 5-pyridinedicarboxylic acid ethyl, methyl ester | 5-O-ethyl 3-O-methyl 2, 6-dimethyl-4-(3-nitrophenyl)-1-prop-2-ynyl-4H-pyridine-3, 5-dicarboxylate | N-Propargylnitrendipene | SCHEMBL8226144 | MRS1

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CC#C)C
• IUPAC Name: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-prop-2-ynyl-4H-pyridine-3,5-dicarboxylate
• InChIKey: BITHABUTZRAUGT-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2O6/c1-6-11-22-13(3)17(20(24)28-5)19(18(14(22)4)21(25)29-7-2)15-9-8-10-16(12-15)23(26)27/h1,8-10,12,19H,7,11H2,2-5H3
• Isomeric SMILES: CCOC(=O)C1=C(N(C(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CC#C)C
• Molecular Weight: 398.41
• Reaxy-Rn: 9436738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9436738&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines
        • Level5 Dihydropyridines
          • Level6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Organic oxoazanium compounds Enamines Acetylides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Enamine - Allyl-type 1,3-dipolar organic compound - Acetylide - Organic oxoazanium - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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HEK293 (82097 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Hdac6 Histone deacetylase 6 (222 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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FTL Ferritin light chain (43324 Activities)

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nfo Endonuclease 4 (425 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble to 10 mM in Ethanol and to 10 mM in DMSO
• Molecular Weight: 398.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 398.148 Da
• Monoisotopic Mass: 398.148 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 798.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1