FG-5893 - Moligand™ , Agonist of 5-HT 1A receptor, CAS No.150527-23-4, Agonist of 5-HT 1A receptor

CAS: 150527-23-4 Cat. No.: F610296 PubChem CID: 127728

GRADE & PURITY Moligand™

Synonyms

3-Pyridinecarboxylic acid, 2-(4-(4,4-bis(4-fluorophenyl)butyl)-1-piperazinyl)-, methyl ester | L000873 | UNII-2QR7EI62WQ | AKOS040748350 | methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate | 2QR7EI62WQ | SCHEMBL7767918 | GTPL

Storage

Room temperature

Specifications

Synonyms

3-Pyridinecarboxylic acid, 2-(4-(4, 4-bis(4-fluorophenyl)butyl)-1-piperazinyl)-, methyl ester | L000873 | UNII-2QR7EI62WQ | AKOS040748350 | methyl 2-[4-[4, 4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate | 2QR7EI62WQ | SCHEMBL7767918 | GTPL

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of 5-HT 1A receptor

Names and Identifiers

• Canonical Smiles: COC(=O)c1cccnc1N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
• IUPAC Name: methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
• InChIKey: NDCPNKXUTJGQQC-UHFFFAOYSA-N
• INCHI: 1S/C27H29F2N3O2/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h2,4,6-14,24H,3,5,15-19H2,1H3
• Isomeric SMILES: COC(=O)C1=C(N=CC=C1)N2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
• PubChem CID: 127728

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Pyridinylpiperazines N-arylpiperazines Phenylbutylamines Pyridinecarboxylic acids Dialkylarylamines Aminopyridines and derivatives Aralkylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Imidolactams Vinylogous amides Methyl esters Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Pyridinylpiperazine - N-arylpiperazine - Phenylbutylamine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Imidolactam - Aryl halide - Pyridine - 1,4-diazinane - Piperazine - Methyl ester - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

Chemical and Physical Properties

• Molecular Weight: 465.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 465.223 Da
• Monoisotopic Mass: 465.223 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 593.000
• 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