(+)-SKF 10.047 - Moligand™ , Agonist of sigma non-opioid intracellular receptor 1, CAS No.58640-82-7, Agonist of sigma non-opioid intracellular receptor 1

CAS: 58640-82-7 Cat. No.: S613602 PubChem CID: 3036222

GRADE & PURITY Moligand™

Synonyms

2,6-METHANO-3-BENZAZOCIN-8-OL, 1,2,3,4,5,6-HEXAHYDRO-6,11-DIMETHYL-3-(2-PROPEN-1-YL)-, (2S,6S,11S)- | GTPL6677 | YR49MN7Q8G | (+)-SKF 10.047 | 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propenyl)-, (2S-(2alpha,6alpha,11R*))- |

Storage

Room temperature

Specifications

Synonyms

2, 6-METHANO-3-BENZAZOCIN-8-OL, 1, 2, 3, 4, 5, 6-HEXAHYDRO-6, 11-DIMETHYL-3-(2-PROPEN-1-YL)-, (2S, 6S, 11S)- | GTPL6677 | YR49MN7Q8G | (+)-SKF 10.047 | 2, 6-Methano-3-benzazocin-8-ol, 1, 2, 3, 4, 5, 6-hexahydro-6, 11-dimethyl-3-(2-propenyl)-, (2S-(2alpha, 6alpha, 11R*))- |

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of sigma non-opioid intracellular receptor 1

Names and Identifiers

• Canonical Smiles: C=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2cc(cc1)O)C)C
• InChIKey: LGQCVMYAEFTEFN-DQYPLSBCSA-N
• INCHI: 1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C)C)C=C(C=C3)O
• PubChem CID: 3036222

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class 6,7-benzomorphans
      • Subclass 2,6-dimethyl-3-benzazocines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 6,7-benzomorphans
• Subclass: 2,6-dimethyl-3-benzazocines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,6-dimethyl-3-benzazocines
• Alternative Parents: 4-hydroxy-6,7-benzomorphans Benzazocines Tetralins Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Piperidines Trialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,6-dimethyl-3-benzazocine - 4-hydroxy-6,7-benzomorphan - Benzazocine - Tetralin - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Piperidine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions.
• 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)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (0 Activities)

Discover Target: SIGMAR1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 257.370 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 257.178 Da
• Monoisotopic Mass: 257.178 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 355.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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