A-381393 - Moligand™, ≥98% , Antagonist of D 4 receptor, CAS No.726174-00-1, Antagonist of D 4 receptor

CAS: 726174-00-1 Cat. No.: A412514 Molecular Weight: 320.43

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-((4-(3,4-dimethylphenyl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

A-381393 is a potent, selective, brain-penetrate antagonist of dopamine D4 receptor with Ki of 1.5 nM, 1.9 nM and 1.6 nM for human dopamine D4.4, D4.2 and D4.7 receptor, respectively. A-381393 shows moderate affinity for 5-HT2A with Ki of 370 nM.

Specifications

Synonyms

2-((4-(3, 4-dimethylphenyl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

A-381393 is a potent, selective, brain-penetrate antagonist of dopamine D4 receptor with Ki of 1.5 nM, 1.9 nM and 1.6 nM for human dopamine D4.4, D4.2 and D4.7 receptor, respectively. A-381393 shows moderate affinity for 5-HT2A with Ki of 370 nM.

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 D 4 receptor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197381
• Canonical Smiles: CC1=C(C=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4N3)C
• IUPAC Name: 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
• InChIKey: SAQMCVDGOIRQTC-UHFFFAOYSA-N
• INCHI: 1S/C20H24N4/c1-15-7-8-17(13-16(15)2)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)
• Isomeric SMILES: CC1=C(C=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4N3)C
• MeSH Entry Terms: 2-(4-(3,4-dimethylphenyl)piperazin-1-ylmethyl)-1H-benzimidazole;A 381,393;A 381393;A-381,393;A-381393;A381,393;A381393
• Molecular Weight: 320.43
• Reaxy-Rn: 9793988
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9793988&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzimidazoles o-Xylenes Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Aralkylamines Imidazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzimidazole - O-xylene - Xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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)

DRD4 Tchem D(4) dopamine receptor (4 Activities)

Discover Target: DRD4

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

Discover Target: DRD4

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

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

Discover Target: ADRA2C

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

DRD5 Tchem Dopamine D5 receptor (1597 Activities)

Discover Target: DRD5

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

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

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

DRD3 Tclin Dopamine receptors; D3 & D4 (312 Activities)

Discover Target: DRD3

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

Associated Targets(non-human)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

Discover Target: Htr7

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 320.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 320.2 Da
• Monoisotopic Mass: 320.2 Da
• Topological Polar Surface Area: 35.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 406.000
• 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