GRADE & PURITY Moligand™

Synonyms

BRD-K14844937-001-01-6 | EU-0100543 | BDBM50065229 | Methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate | SR-01000075869 | AS-69508 | BPBio1_001013 | NSC_104999 | METHYL 6,7-DIMETHOXY-4-ETHYL-.BETA.-CARBOLINE-3-CARBOXYLATE | calcium trioxid

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

DMCM hydrochloride is a benzodiazepine inverse agonist. Exhibits strong convulsant and anxiogenic activity. DMCM hydrochloride is an inhibitor of GABA Receptor.

Specifications

Synonyms

BRD-K14844937-001-01-6 | EU-0100543 | BDBM50065229 | Methyl 4-ethyl-6, 7-dimethoxy-9H-pyrido(3, 4-b)indole-3-carboxylate | SR-01000075869 | AS-69508 | BPBio1_001013 | NSC_104999 | METHYL 6, 7-DIMETHOXY-4-ETHYL-.BETA.-CARBOLINE-3-CARBOXYLATE | calcium trioxid

Specifications & Purity

Moligand™

Storage

Room temperature, Desiccated

Shipped In

Normal

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α5 subunit

Names and Identifiers

• Canonical Smiles: CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC
• IUPAC Name: methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
• InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
• Isomeric SMILES: CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC
• RTECS: UU9780280
• Molecular Weight: 314.34
• Reaxy-Rn: 3562923
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3562923&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Pyridinecarboxylic acids Indoles Anisoles Alkyl aryl ethers Pyrroles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Indole - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Anisole - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Pyrrole - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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)

GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1 (0 Activities)

Discover Target: GABRA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABRA3 Tclin Gamma-aminobutyric acid receptor subunit alpha-3 (0 Activities)

Discover Target: GABRA3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABRA5 Tclin Gamma-aminobutyric acid receptor subunit alpha-5 (0 Activities)

Discover Target: GABRA5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABRA2 Tclin Gamma-aminobutyric acid receptor subunit alpha-2 (0 Activities)

Discover Target: GABRA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Soluble in water (100 mM), and DMSO (100 mM).
• Refractive Index: n20D1.64 (Predicted)
• Molecular Weight: 314.340 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 314.127 Da
• Monoisotopic Mass: 314.127 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• 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: 1