Almitrine dimesilate - 10mM in DMSO , CAS No.29608-49-9

CAS: 29608-49-9 Cat. No.: A423050 Molecular Weight: 669.76

GRADE & PURITY 10mM in DMSO

Synonyms

ALMITRINE DIMESILATE [MART.] | N2,N4-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diaminedimethanesulfonate | Almitrine bismesilate | MFCD01679060 | NCGC00262968-01 | SCHEMBL2228917 | AKOS027327548 | HY-107319 | S-2620 | 6RY6

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product description：

Almitrine mesylate, a peripheral chemoreceptor agonist, inhibits selectively the Ca2+-dependent K+ channel.

Specifications

Synonyms

ALMITRINE DIMESILATE [MART.] | N2, N4-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1, 3, 5-triazine-2, 4-diaminedimethanesulfonate | Almitrine bismesilate | MFCD01679060 | NCGC00262968-01 | SCHEMBL2228917 | AKOS027327548 | HY-107319 | S-2620 | 6RY6

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C
• IUPAC Name: 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonic acid
• InChIKey: MRDBGMJEPGXQHJ-UHFFFAOYSA-N
• INCHI: 1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)
• Isomeric SMILES: CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C
• Molecular Weight: 669.76
• Reaxy-Rn: 5473183
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5473183&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-arylpiperazines Dialkylarylamines Secondary alkylarylamines N-alkylpiperazines N-aliphatic s-triazines Fluorobenzenes Aralkylamines Aryl fluorides 1,3,5-triazines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Diphenylmethane - N-arylpiperazine - Dialkylarylamine - Amino-1,3,5-triazine - Aminotriazine - Halobenzene - Fluorobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - N-aliphatic s-triazine - N-alkylpiperazine - Aryl fluoride - Piperazine - Aryl halide - 1,4-diazinane - Triazine - 1,3,5-triazine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: methanesulfonate salt

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)

Caco-2 (12174 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 669.800 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 10
• Exact Mass: 669.221 Da
• Monoisotopic Mass: 669.221 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 694.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

XLogP3