SDZ-216525 - Moligand™ , Antagonist of 5-HT 1A receptor, CAS No.141533-35-9, Antagonist of 5-HT 1A receptor

CAS: 141533-35-9 Cat. No.: S613509 PubChem CID: 3037456

GRADE & PURITY Moligand™

Synonyms

DTXSID10161757 | 1H-Indole-2-carboxylic acid, 4-(4-(4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)butyl)-1-piperazinyl)-, methyl ester, S,S-dioxide | Methyl 4-(4-(4-(1,1,3-trioxo-2H-1,2-benzoisothiazol-2-yl)butyl)-1-piperazinyl)-1H-indole-2-carboxylate | SCHEMBL10

Storage

Room temperature

Specifications

Synonyms

DTXSID10161757 | 1H-Indole-2-carboxylic acid, 4-(4-(4-(3-oxo-1, 2-benzisothiazol-2(3H)-yl)butyl)-1-piperazinyl)-, methyl ester, S, S-dioxide | Methyl 4-(4-(4-(1, 1, 3-trioxo-2H-1, 2-benzoisothiazol-2-yl)butyl)-1-piperazinyl)-1H-indole-2-carboxylate | SCHEMBL10

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 1A receptor

Names and Identifiers

• Canonical Smiles: COC(=O)c1[nH]c2c(c1)c(ccc2)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
• IUPAC Name: methyl 4-[4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperazin-1-yl]-1H-indole-2-carboxylate
• InChIKey: LPPRLWFUMJHAKF-UHFFFAOYSA-N
• INCHI: 1S/C25H28N4O5S/c1-34-25(31)21-17-19-20(26-21)8-6-9-22(19)28-15-13-27(14-16-28)11-4-5-12-29-24(30)18-7-2-3-10-23(18)35(29,32)33/h2-3,6-10,17,26H,4-5,11-16H2,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(N1)C=CC=C2N3CCN(CC3)CCCCN4C(=O)C5=CC=CC=C5S4(=O)=O
• PubChem CID: 3037456

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: N-arylpiperazines Benzothiazoles Indoles Pyrrole carboxylic acids and derivatives Dialkylarylamines N-alkylpiperazines Benzenoids Substituted pyrroles Organosulfonic acids and derivatives Heteroaromatic compounds Methyl esters Amino acids and derivatives Trialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-arylpiperazine - 1,2-benzothiazole - Indole - Pyrrole-2-carboxylic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Methyl ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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 (0 Activities)

Discover Target: HTR1A

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

Chemical and Physical Properties

• Molecular Weight: 496.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 496.178 Da
• Monoisotopic Mass: 496.178 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 885.000
• 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