Remimazolam besilate , GABA-A receptor; anion channel positive allosteric modulator, CAS No.1001415-66-2, GABA-A receptor; anion channel positive allosteric modulator

CAS: 1001415-66-2 Cat. No.: R671155 Molecular Weight: 597.5 EC Number: 811-733-8 PubChem CID: 23658607

Synonyms

Remimazolam Benzenesulfonate | 4H-Imidazo(1,2-a)(1,4)benzodiazepine-4-propanoic acid, 8-bromo-1-methyl-6-(2-pyridinyl)-, (4S)-, methyl ester, benzenesulfonate (1:1) | CNS-7056 BESYLATE | ONO-IN-251 | Byfavo (TN) | 280XQ6482H | METHYL 3-((4S)-8-BROMO-1-MET

Storage

Room temperature

Specifications

Synonyms

Remimazolam Benzenesulfonate | 4H-Imidazo(1, 2-a)(1, 4)benzodiazepine-4-propanoic acid, 8-bromo-1-methyl-6-(2-pyridinyl)-, (4S)-, methyl ester, benzenesulfonate (1:1) | CNS-7056 BESYLATE | ONO-IN-251 | Byfavo (TN) | 280XQ6482H | METHYL 3-((4S)-8-BROMO-1-MET

Storage

Room temperature

Action Type

POSITIVE ALLOSTERIC MODULATOR

Mechanism of action

GABA-A receptor; anion channel positive allosteric modulator

Names and Identifiers

• Canonical Smiles: CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=NC2CCC(=O)OC)C4=CC=CC=N4.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;methyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• InChIKey: QMTKNJZIWGTNTE-LMOVPXPDSA-N
• INCHI: 1S/C21H19BrN4O2.C6H6O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;7-10(8,9)6-4-2-1-3-5-6/h3-6,8,10-12,17H,7,9H2,1-2H3;1-5H,(H,7,8,9)/t17-;/m0./s1
• Isomeric SMILES: CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=N[C@H]2CCC(=O)OC)C4=CC=CC=N4.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 23658607
• Molecular Weight: 597.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Fatty acid esters Pyridines and derivatives Aryl bromides N-substituted imidazoles Sulfonyls Organosulfonic acids Methyl esters Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Organic oxides Organobromides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 1,4-benzodiazepine - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fatty acid ester - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Fatty acyl - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Methyl ester - Carboxylic acid ester - Ketimine - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Imine - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organosulfur compound - Organobromide - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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: 597.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 596.073 Da
• Monoisotopic Mass: 596.073 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 784.000
• 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: 2

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