repinotan - Moligand™ , Serotonin 1a (5-HT1a) receptor agonist, CAS No.144980-29-0, Serotonin 1a (5-HT1a) receptor agonist

CAS: 144980-29-0 Cat. No.: R613151 분자식: C₂₁H₂₄N₂O₄S 분자량: 400.5 PubChem CID: 198757

GRADE & PURITY Moligand™

Synonyms

UNII-05PB82Z52L | 05PB82Z52L | Repinotan [INN] | 2-[4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one | REPINOTAN [MI] | DTXSID80162857 | Repinotan (BAYx3702) | DB06506 | SCHEMBL678644 | 2-[4-[[(2R)-chroman-2-yl]meth

Storage

Room temperature

Specifications

동의어

UNII-05PB82Z52L | 05PB82Z52L | Repinotan [INN] | 2-[4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one | REPINOTAN [MI] | DTXSID80162857 | Repinotan (BAYx3702) | DB06506 | SCHEMBL678644 | 2-[4-[[(2R)-chroman-2-yl]meth

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

AGONIST, ANTAGONIST

작동 메커니즘

Serotonin 1a (5-HT1a) receptor agonist

제품 특성

• ALogP: 3

이름과 식별자

• 정식 스마일: O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2c(O1)cccc2
• IUPAC Name: 2-[4-[[(2R)-chroman-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: YGYBFMRFXNDIPO-QGZVFWFLSA-N
• INCHI: 1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
• 이성체 SMILES: C1CC2=CC=CC=C2O[C@H]1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O
• PubChem CID: 198757
• 분자량: 400.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Benzothiazoles Aralkylamines Alkyl aryl ethers Benzenoids Organosulfonic acids and derivatives Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - 1,2-benzothiazole - Alkyl aryl ether - Aralkylamine - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid or derivatives - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Azacycle - Organonitrogen compound - Organic oxygen compound - Amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

관련 대상(인간)

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)

작용 메커니즘

화학 및 물리적 특성

• 분자량: 400.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 400.146 Da
• Monoisotopic Mass: 400.146 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 647.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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