SB 272183 - Moligand™ , Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor, CAS No.S613454, Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor

CAS: S613454 Cat. No.: S613454 PubChem CID: 9870500

GRADE & PURITY Moligand™

Synonyms

SB-272183

Storage

Room temperature

Specifications

Synonyms

SB-272183

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)c1cc2c(cc1Cl)CCN2C(=O)Nc1ccc(c2c1cccc2)c1ccncc1
• IUPAC Name: 5-chloro-6-(4-methylpiperazin-1-yl)-N-(4-pyridin-4-ylnaphthalen-1-yl)-2,3-dihydroindole-1-carboxamide
• InChIKey: DAPBIPAGJXKFCI-UHFFFAOYSA-N
• INCHI: 1S/C29H28ClN5O/c1-33-14-16-34(17-15-33)28-19-27-21(18-25(28)30)10-13-35(27)29(36)32-26-7-6-22(20-8-11-31-12-9-20)23-4-2-3-5-24(23)26/h2-9,11-12,18-19H,10,13-17H2,1H3,(H,32,36)
• Isomeric SMILES: CN1CCN(CC1)C2=C(C=C3CCN(C3=C2)C(=O)NC4=CC=C(C5=CC=CC=C54)C6=CC=NC=C6)Cl
• PubChem CID: 9870500

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: Phenylpyridines N-arylpiperazines Naphthalenes Dialkylarylamines N-methylpiperazines Aryl chlorides Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - 4-phenylpyridine - N-arylpiperazine - Naphthalene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Aryl chloride - Pyridine - Piperazine - Aryl halide - 1,4-diazinane - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Amine - 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)

HTR1B Tclin 5-hydroxytryptamine receptor 1B (3 Activities)

Discover Target: HTR1B

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (3 Activities)

Discover Target: HTR1D

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (4 Activities)

Discover Target: HTR1A

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 498.000 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 497.198 Da
• Monoisotopic Mass: 497.198 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 754.000
• 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