ABT 639 - Moligand™, ≥98%(HPLC) , Voltage-gated T-type calcium channel alpha-1H subunit blocker, CAS No.1235560-28-7, Voltage-gated T-type calcium channel alpha-1H subunit blocker

CAS: 1235560-28-7 Cat. No.: A287699 Molecular Weight: 455.91 PubChem CID: 46851313

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AKOS030526344 | AGPIHNZOZNKRGT-CYBMUJFWSA-N | Benzenesulfonamide, 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]- | HY-19721 | BDBM50095309 | ABT 639 | 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[(8aR)-hexahyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS030526344 | AGPIHNZOZNKRGT-CYBMUJFWSA-N | Benzenesulfonamide, 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1, 2-a]pyrazin-2(1H)-yl]carbonyl]- | HY-19721 | BDBM50095309 | ABT 639 | 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[(8aR)-hexahyd

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

CaV3.2 channel blocker (IC50= 2.3 μM). Also blocks low voltage-activated (CaV3.1) currents in native rat DRG neurons (IC50= 7.6 μM). Exhibits little or no activity at other ion channels and receptors. Displays antinociceptive effects in a mechanical hyper

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

CHANNEL BLOCKER

Mechanism of action

Voltage-gated T-type calcium channel alpha-1H subunit blocker

Purity

≥98%(HPLC)

Product Properties

• ALogP: 3.1

Names and Identifiers

• Pubchem Sid: 504770815
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770815
• Canonical Smiles: C1CC2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F
• IUPAC Name: 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
• InChIKey: AGPIHNZOZNKRGT-CYBMUJFWSA-N
• INCHI: 1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
• Isomeric SMILES: C1C[C@@H]2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F
• PubChem CID: 46851313
• Molecular Weight: 455.91

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Benzenesulfonyl compounds Benzoyl derivatives N-alkylpiperazines Fluorobenzenes Chlorobenzenes N-alkylpyrrolidines Aryl chlorides Aryl fluorides Organosulfonamides Aminosulfonyl compounds Tertiary carboxylic acid amides Vinylogous halides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzenesulfonamide - Halobenzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - N-alkylpiperazine - Aryl fluoride - 1,4-diazinane - Organosulfonic acid amide - Aryl halide - N-alkylpyrrolidine - Piperazine - Aryl chloride - Vinylogous halide - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Pyrrolidine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Amine - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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)

CACNA1H Tclin Voltage-dependent T-type calcium channel subunit alpha-1H (1 Activities)

Discover Target: CACNA1H

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

CACNA1G Tclin Voltage-dependent T-type calcium channel subunit alpha-1G (1 Activities)

Discover Target: CACNA1G

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

CACNA1I Tclin Voltage-dependent T-type calcium channel subunit alpha-1I (1 Activities)

Discover Target: CACNA1I

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 9.12, Max Conc. mM: 20
• Molecular Weight: 455.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 455.088 Da
• Monoisotopic Mass: 455.088 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 737.000
• 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: 1