Acetophenazine-d4 Dimaleate , Dopamine D2 receptor antagonist, CAS No.5714-00-1, Dopamine D2 receptor antagonist

CAS: 5714-00-1 Cat. No.: A353487 Formula: C₃₁H₃₇N₃O₁₀S Molecular Weight: 643.7 EC Number: 227-202-3 PubChem CID: 5281082

Synonyms

CAS-5714-00-1 | Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2) (salt) | SC 8806 | ACETOPHENAZINE DIMALEATE [MI] | 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)etha

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CAS-5714-00-1 | Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2) (salt) | SC 8806 | ACETOPHENAZINE DIMALEATE [MI] | 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)etha

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Mechanism of action

Dopamine D2 receptor antagonist

Names and Identifiers

Canonical Smiles

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

IUPAC Name

(Z)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone

InChIKey

NUKVZKPNSKJGBK-SPIKMXEPSA-N

INCHI

1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

Isomeric SMILES

CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

PubChem CID

5281082

Molecular Weight

643.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers Acetophenones Aryl alkyl ketones N-alkylpiperazines 1,4-thiazines Unsaturated fatty acids Dicarboxylic acids and derivatives Trialkylamines 1,2-aminoalcohols Carboxylic acids Azacyclic compounds Organopnictogen compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Acetophenone - Tertiary aliphatic/aromatic amine - Aryl thioether - Aryl ketone - Aryl alkyl ketone - N-alkylpiperazine - Fatty acid - Fatty acyl - Piperazine - Dicarboxylic acid or derivatives - Benzenoid - 1,4-diazinane - Unsaturated fatty acid - Para-thiazine - 1,2-aminoalcohol - Ketone - Tertiary aliphatic amine - Tertiary amine - Thioether - Alkanolamine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxide - Organopnictogen compound - Primary alcohol - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• External Descriptors: maleate salt

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)

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 172-175° C
• Molecular Weight: 643.700 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 11
• Exact Mass: 643.22 Da
• Monoisotopic Mass: 643.22 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

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