Trelanserin , Serotonin 2a (5-HT2a) receptor antagonist, CAS No.189003-92-7, Serotonin 2a (5-HT2a) receptor antagonist

CAS: 189003-92-7 Cat. No.: T671054 Molecular Weight: 465.5 PubChem CID: 9869105

Synonyms

Trelanserin | Q27287498 | SCHEMBL1774264 | SL65.0472 | NCGC00247957-01 | SL 650472 | 7-Fluoro-2-oxo-4-[2-[4-(thieno[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl]1,2-di-hydroquinoline-1-acetamide | JDLYOFUDIKMYBL-UHFFFAOYSA-N | SL-650472 | CAS-189003-92-7 | Tre

Storage

Room temperature

Specifications

Synonyms

Trelanserin | Q27287498 | SCHEMBL1774264 | SL65.0472 | NCGC00247957-01 | SL 650472 | 7-Fluoro-2-oxo-4-[2-[4-(thieno[3, 2-c]pyridin-4-yl)piperazin-1-yl]ethyl]1, 2-di-hydroquinoline-1-acetamide | JDLYOFUDIKMYBL-UHFFFAOYSA-N | SL-650472 | CAS-189003-92-7 | Tre

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Serotonin 2a (5-HT2a) receptor antagonist

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCC2=CC(=O)N(C3=C2C=CC(=C3)F)CC(=O)N)C4=NC=CC5=C4C=CS5
• IUPAC Name: 2-[7-fluoro-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinolin-1-yl]acetamide
• InChIKey: JDLYOFUDIKMYBL-UHFFFAOYSA-N
• INCHI: 1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)
• Isomeric SMILES: C1CN(CCN1CCC2=CC(=O)N(C3=C2C=CC(=C3)F)CC(=O)N)C4=NC=CC5=C4C=CS5
• PubChem CID: 9869105
• Molecular Weight: 465.5

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Haloquinolines Hydroquinolones Hydroquinolines Thienopyridines Dialkylarylamines Pyridinones Aminopyridines and derivatives Aralkylamines N-alkylpiperazines Benzenoids Aryl fluorides Imidolactams Heteroaromatic compounds Thiophenes Primary carboxylic acid amides Amino acids and derivatives Trialkylamines Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Dihydroquinolone - Haloquinoline - Dihydroquinoline - Quinoline - Thienopyridine - Dialkylarylamine - Aminopyridine - Aralkylamine - N-alkylpiperazine - Pyridinone - Imidolactam - Benzenoid - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Carboxamide group - Lactam - Primary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 465.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 465.163 Da
• Monoisotopic Mass: 465.163 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 774.000
• 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

References

1. Liu Qingju, Han Ping, Gong Wenwen, Wang Hui, Feng Xiaoyuan.  (2018)  Colorimetric determination of the pesticide chlorothalonil based on the aggregation of gold nanoparticles.  MICROCHIMICA ACTA,  185  (7): (1-7).  [PMID:29971610] [10.1007/s00604-018-2890-7]