BN-81,674 - Moligand™ , Agonist of SST 3 receptor, CAS No.252278-73-2, Agonist of SST 3 receptor

CAS: 252278-73-2 Cat. No.: B608173 PubChem CID: 5311378

GRADE & PURITY Moligand™

Synonyms

AW987R473Z | UNII-AW987R473Z | (3R)-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole | 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1,1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-, (3R)- | BN 81,674 | BN81,674 | BN-81,674 | 1H-Py

Storage

Room temperature

Specifications

Synonyms

AW987R473Z | UNII-AW987R473Z | (3R)-1, 1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-2, 3, 4, 9-tetrahydropyrido[3, 4-b]indole | 1H-Pyrido(3, 4-b)indole, 2, 3, 4, 9-tetrahydro-1, 1-dipentyl-3-(5-phenyl-1H-imidazol-2-yl)-, (3R)- | BN 81, 674 | BN81, 674 | BN-81, 674 | 1H-Py

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of SST 3 receptor

Names and Identifiers

• Canonical Smiles: CCCCCC1(CCCCC)N[C@H](Cc2c1[nH]c1c2cccc1)c1ncc([nH]1)c1ccccc1
• IUPAC Name: (3R)-1,1-dipentyl-3-(4-phenyl-3H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
• InChIKey: DGSMSHNIDMODOQ-AREMUKBSSA-N
• INCHI: 1S/C30H38N4/c1-3-5-12-18-30(19-13-6-4-2)28-24(23-16-10-11-17-25(23)32-28)20-26(34-30)29-31-21-27(33-29)22-14-8-7-9-15-22/h7-11,14-17,21,26,32,34H,3-6,12-13,18-20H2,1-2H3,(H,31,33)/t26-/m1/s1
• Isomeric SMILES: CCCCCC1(C2=C(C[C@@H](N1)C3=NC=C(N3)C4=CC=CC=C4)C5=CC=CC=C5N2)CCCCC
• PubChem CID: 5311378

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Phenylimidazoles 3-alkylindoles Aralkylamines Benzene and substituted derivatives Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - 5-phenylimidazole - 4-phenylimidazole - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Azole - Imidazole - Pyrrole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]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)

SSTR3 Tclin Somatostatin receptor type 3 (1 Activities)

Discover Target: SSTR3

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

Chemical and Physical Properties

• Molecular Weight: 454.600 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 454.31 Da
• Monoisotopic Mass: 454.31 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 607.000
• 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