2-Hydroxysaclofen - Moligand™, ≥95% , Antagonist of GABA B1;Antagonist of GABA B receptor, CAS No.117354-64-0, Antagonist of GABA B1;Antagonist of GABA B receptor

CAS: 117354-64-0 Cat. No.: H286964 Molecular Weight: 265.71 EC Number: 634-206-2

GRADE & PURITY Moligand™, ≥95%

Synonyms

2-OH-Saclofen | 3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid | 2-Hydroxy-saclofen | (RS)-3-Amino-2-(4-chlorophenyl)-2-hydroxypropyl-sulfonic acid | 3-Amino-2-(4-chlorophenyl)-2-hydroxypropanesulfonic acid

Storage

Room temperature

Shipped In

Normal

Overview

2-Hydroxysaclofen is a potent γ-amino-butyric-acid-B (GABAB) receptor antagonist. 2-Hydroxysaclofen can abolish nicotine-induced hypolocomotor effects and increases the antinociceptive effects. 2-Hydroxysaclofen can stimulate luteinizing hormone (LH) secretion in female rats.

Specifications

Synonyms

2-OH-Saclofen | 3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid | 2-Hydroxy-saclofen | (RS)-3-Amino-2-(4-chlorophenyl)-2-hydroxypropyl-sulfonic acid | 3-Amino-2-(4-chlorophenyl)-2-hydroxypropanesulfonic acid

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Selective antagonist at GABABreceptors.

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of GABA B1;Antagonist of GABA B receptor

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl
• IUPAC Name: 3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
• InChIKey: WBSMZVIMANOCNX-UHFFFAOYSA-N
• INCHI: 1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)
• Isomeric SMILES: C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl
• Molecular Weight: 265.71
• Reaxy-Rn: 3593140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3593140&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Tertiary alcohols Sulfonyls Organosulfonic acids Alkanesulfonic acids 1,2-aminoalcohols Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Alkanesulfonic acid - Organosulfonic acid or derivatives - Tertiary alcohol - Sulfonyl - Organosulfonic acid - 1,2-aminoalcohol - Organic nitrogen compound - Aromatic alcohol - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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)

KCTD8 Tbio BTB/POZ domain-containing protein KCTD8 (0 Activities)

Discover Target: KCTD8

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

GABBR2 Tclin Gamma-aminobutyric acid type B receptor subunit 2 (0 Activities)

Discover Target: GABBR2

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

GABBR1 Tclin Gamma-aminobutyric acid type B receptor subunit 1 (1 Activities)

Discover Target: GABBR1

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

KCTD12 Tchem BTB/POZ domain-containing protein KCTD12 (0 Activities)

Discover Target: KCTD12

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

KCTD16 Tbio BTB/POZ domain-containing protein KCTD16 (0 Activities)

Discover Target: KCTD16

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

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

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 5; Solvent:1eq. NaOH, Max Conc. mg/mL: None, Max Conc. mM: 100
• Molecular Weight: 265.710 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 265.018 Da
• Monoisotopic Mass: 265.018 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• 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