S33084 - Moligand™ , Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of D 3 receptor, CAS No.273203-30-8, Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of D 3 receptor

CAS: 273203-30-8 Cat. No.: S613367 PubChem CID: 9868452

GRADE & PURITY Moligand™

Synonyms

N-[4-[(3aR,9bS)-8-Cyano-1,3a,4,9b-tetrahydro[1]benzopyrano[3,4-c]pyrrol-2(3H)-yl]butyl][1,1'-biphenyl]-4-carboxamide | S 33084 | PDSP2_001397 | AKOS040749389 | Q27088671 | BDBM85672 | SCHEMBL7395470 | GTPL129 | S33084 | N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-t

Storage

Room temperature

Specifications

同義語

N-[4-[(3aR,9bS)-8-Cyano-1,3a,4,9b-tetrahydro[1]benzopyrano[3,4-c]pyrrol-2(3H)-yl]butyl][1,1'-biphenyl]-4-carboxamide | S 33084 | PDSP2_001397 | AKOS040749389 | Q27088671 | BDBM85672 | SCHEMBL7395470 | GTPL129 | S33084 | N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-t

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of D 3 receptor

名前と識別子

• カノニカル・スマイル: N#Cc1ccc2c(c1)[C@H]1CN(C[C@@H]1CO2)CCCCNC(=O)c1ccc(cc1)c1ccccc1
• IUPAC Name: N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide
• InChIKey: QQJHRQZZCNYDMX-VPUSJEBWSA-N
• INCHI: 1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1
• 異性体SMILES: C1[C@@H]2COC3=C([C@H]2CN1CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C=C3)C#N
• PubChem CID: 9868452

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: 1-benzopyrans Benzamides Benzoyl derivatives Aralkylamines Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Chromane - Benzopyran - 1-benzopyran - Benzamide - Benzoic acid or derivatives - Benzoyl - Alkyl aryl ether - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Ether - Carboxylic acid derivative - Oxacycle - Amine - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

関連ターゲット（人間）

DRD2 Tclin D(2) dopamine receptor (1 Activities)

Discover Target: DRD2

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

DRD3 Tclin D(3) dopamine receptor (2 Activities)

Discover Target: DRD3

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

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)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

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

Discover Target: HTR1D

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

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

Discover Target: HTR2C

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 451.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 451.226 Da
• Monoisotopic Mass: 451.226 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 718.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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