Antrafenine , Prostaglandin-H2 D-isomerase inhibitor, CAS No.55300-29-3, Prostaglandin-H2 D-isomerase inhibitor

CAS: 55300-29-3 Cat. No.: A670954 Molecular Weight: 588.5 PubChem CID: 68723

Synonyms

Antrafenine | SCHEMBL24297 | Antrafenino | Piperazineethanol, 4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, N-(7-trifluoromethyl-4-quinolyl)anthranilate | SL 73-033; Stakane | CHEBI:135841 | SL 73-033 | antrafenine dihydrochloride | Benzoic acid, 2-((7-(trifl

Storage

Room temperature

Specifications

Synonyms

Antrafenine | SCHEMBL24297 | Antrafenino | Piperazineethanol, 4-(alpha, alpha, alpha-trifluoro-m-tolyl)-, N-(7-trifluoromethyl-4-quinolyl)anthranilate | SL 73-033; Stakane | CHEBI:135841 | SL 73-033 | antrafenine dihydrochloride | Benzoic acid, 2-((7-(trifl

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Prostaglandin-H2 D-isomerase inhibitor

Product Properties

• ALogP: 7.5

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F
• IUPAC Name: 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
• InChIKey: NWGGKKGAFZIVBJ-UHFFFAOYSA-N
• INCHI: 1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
• Isomeric SMILES: C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F
• PubChem CID: 68723
• Molecular Weight: 588.5

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 4-aminoquinolines Aminobenzoic acids and derivatives Benzoic acid esters Trifluoromethylbenzenes Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Aminopyridines and derivatives N-alkylpiperazines Vinylogous amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Carboxylic acid esters Secondary amines Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminoquinoline - 4-aminoquinoline - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoate ester - Quinoline - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Aminopyridine - Benzenoid - Pyridine - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Azacycle - Secondary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl halide - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Amine - Organohalogen compound - Organofluoride - 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(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 588.500 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 588.196 Da
• Monoisotopic Mass: 588.196 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 881.000
• 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