Phaclofen - Moligand™, ≥98% , Antagonist of GABA B receptor, CAS No.114012-12-3, Antagonist of GABA B receptor

CAS: 114012-12-3 Cat. No.: P349383 Molecular Weight: 249.63 EC Number: 634-548-2 PubChem CID: 1641

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00261652-01 | P-[3-Amino-2-(4-chlorophenyl)propyl]-Phosphonic acid | NCGC00015781-04 | VSGNGLJPOGUDON-UHFFFAOYSA-N | SR-01000075640-3 | Phaclofen, solid | (+/-)-3-Amino-2-(4-chlorophenyl)-propylphosphomic acid | Lopac0_000967 | NCGC00015781-06 | Q7179

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Phaclofen is a selective antagonist of the GABA|B|receptor. Phaclofen is a phosphonic acid derivative of the GABA|B|agonist Baclofen , and is described to competitively antagonize responses to exogenously applied Baclofen.

Specifications

Synonyms

NCGC00261652-01 | P-[3-Amino-2-(4-chlorophenyl)propyl]-Phosphonic acid | NCGC00015781-04 | VSGNGLJPOGUDON-UHFFFAOYSA-N | SR-01000075640-3 | Phaclofen, solid | (+/-)-3-Amino-2-(4-chlorophenyl)-propylphosphomic acid | Lopac0_000967 | NCGC00015781-06 | Q7179

Specifications & Purity

Moligand™, ≥98%

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

ANTAGONIST

Mechanism of action

Antagonist of GABA B receptor

Purity

≥98%

Product Properties

• pKa: pKₐ: 1.87 (Predicted), pKₐ: 9.58 (Predicted)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
• IUPAC Name: [3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
• InChIKey: VSGNGLJPOGUDON-UHFFFAOYSA-N
• INCHI: 1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)
• Isomeric SMILES: C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl
• WGK Germany: 3
• RTECS: SZ6507000
• PubChem CID: 1641
• Molecular Weight: 249.63

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 Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Organophosphonic acid - Organophosphonic acid derivative - Organic nitrogen compound - Primary amine - Organophosphorus compound - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Primary aliphatic amine - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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 (0 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)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ARSA Tbio Cerebroside-sulfatase (655 Activities)

Discover Target: ARSA

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

HEK293 (82097 Activities)

Explore this target

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in 1N NaOH (100 mM), 0.1 M HCl (13.3 mg/ml), methanol (19.3 mg/ml), water, and DMSO.
• Refractive Index: n20D1.59 (Predicted)
• Boil Point(°C): ~467.1° C at 760 mmHg (Predicted)
• Molecular Weight: 249.630 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 249.032 Da
• Monoisotopic Mass: 249.032 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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