SB236057 - Moligand™ , Antagonist of 5-HT 1B receptor, CAS No.180083-49-2, Antagonist of 5-HT 1B receptor

CAS: 180083-49-2 Cat. No.: S613449 PubChem CID: 5311426

GRADE & PURITY Moligand™

Synonyms

GTPL3231 | AKOS040749421 | Q21098842 | (1'-Ethyl-6,7-dihydro-5H-spiro(furo(2,3-f)indole-3,4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl)methanone | Spiro(2H-furo(2,3-f)indole-3(5H),4'-piperidine), 1'-ethyl-6,7-dihydro-5-((2

Storage

Room temperature

Specifications

Synonyms

GTPL3231 | AKOS040749421 | Q21098842 | (1'-Ethyl-6, 7-dihydro-5H-spiro(furo(2, 3-f)indole-3, 4'-piperidin)-5-yl)(2'-methyl-4'-(5-methyl-1, 3, 4-oxadiazol-2-yl)biphenyl-4-yl)methanone | Spiro(2H-furo(2, 3-f)indole-3(5H), 4'-piperidine), 1'-ethyl-6, 7-dihydro-5-((2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 1B receptor

Names and Identifiers

• Canonical Smiles: CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(cc1)c1ccc(cc1C)c1nnc(o1)C
• IUPAC Name: 1'-ethyl-7-({4-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}carbonyl)-2,5,6,7-tetrahydrospiro[furo[2,3-f]indole-1,4'-piperidine]
• InChIKey: WXAKEEQOWUHGCI-UHFFFAOYSA-N
• INCHI: 1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
• Isomeric SMILES: CCN1CCC2(CC1)COC3=C2C=C4C(=C3)CCN4C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C
• PubChem CID: 5311426

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: Biphenyls and derivatives Coumarans Benzamides Benzoyl derivatives Toluenes Alkyl aryl ethers Aralkylamines Piperidines Tertiary carboxylic acid amides 1,3,4-oxadiazoles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Indolecarboxylic acid derivative - Benzamide - Benzoic acid or derivatives - Coumaran - Benzoyl - Alkyl aryl ether - Toluene - Aralkylamine - Benzenoid - Piperidine - Monocyclic benzene moiety - 1,3,4-oxadiazole - Tertiary carboxylic acid amide - Oxadiazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Ether - Carboxylic acid derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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)

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

Discover Target: HTR1B

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

Chemical and Physical Properties

• Molecular Weight: 534.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 534.263 Da
• Monoisotopic Mass: 534.263 Da
• Topological Polar Surface Area: 71.700 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 900.000
• 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