(-)-bremazocine - Moligand™ , Agonist of δ receptor;Agonist of κ receptor;Antagonist of μ receptor, CAS No.75684-07-0, Agonist of δ receptor;Agonist of κ receptor;Antagonist of μ receptor

CAS: 75684-07-0 Cat. No.: B608214 PubChem CID: 443406

GRADE & PURITY Moligand™

Synonyms

2,6-Methano-3-benzazocin-8-ol, 6-ethyl-1,2,3,4,5,6-hexahydro-3-((1-hydroxycyclopropyl)methyl)-11,11-dimethyl-,(2R)- | Q27075484 | [4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-THIOPHEN-3-YL-ACETICACID | Bremazocine, (-)- | (1S,9R)-1-ethyl-10-[(1-hydroxycyclopropyl

Storage

Room temperature

Specifications

Synonyms

2, 6-Methano-3-benzazocin-8-ol, 6-ethyl-1, 2, 3, 4, 5, 6-hexahydro-3-((1-hydroxycyclopropyl)methyl)-11, 11-dimethyl-, (2R)- | Q27075484 | [4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL]-THIOPHEN-3-YL-ACETICACID | Bremazocine, (-)- | (1S, 9R)-1-ethyl-10-[(1-hydroxycyclopropyl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST, ANTAGONIST

Mechanism of action

Agonist of δ receptor;Agonist of κ receptor;Antagonist of μ receptor

Names and Identifiers

• Canonical Smiles: CC[C@]12CCN([C@@H](C2(C)C)Cc2c1cc(O)cc2)CC1(O)CC1
• InChIKey: ZDXGFIXMPOUDFF-XLIONFOSSA-N
• INCHI: 1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1
• Isomeric SMILES: CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O
• PubChem CID: 443406

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class 6,7-benzomorphans
      • Subclass 4-hydroxy-6,7-benzomorphans

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 6,7-benzomorphans
• Subclass: 4-hydroxy-6,7-benzomorphans
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxy-6,7-benzomorphans
• Alternative Parents: Benzazocines Tetralins Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Piperidines Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxy-6,7-benzomorphan - Benzazocine - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Piperidine - Benzenoid - Tertiary alcohol - 1,2-aminoalcohol - Cyclopropanol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxy-6,7-benzomorphans. These are aromatic heteropolycyclic compounds containing a 6,7-benzomorphan skeleton, which is hydroxylated at the ring 4-position.
• External Descriptors: benzazocine

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)

OPRD1 Tclin Delta-type opioid receptor (1 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa-type opioid receptor (2 Activities)

Discover Target: OPRK1

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

OPRM1 Tclin Mu-type opioid receptor (1 Activities)

Discover Target: OPRM1

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

Chemical and Physical Properties

• Molecular Weight: 315.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 315.22 Da
• Monoisotopic Mass: 315.22 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 472.000
• 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