GRADE & PURITY Moligand™

Synonyms

DB04796 | Inecalcitol | HY-32344 | 1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AR,7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1,5-DIMETHYL-3-HEXYN-1-YL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3R)- | UNII-05FZV98342 | Urazole, 97% | (7E)-(1R,3R,14R)-19-nor-23-yne-9,

Storage

Room temperature

Specifications

Synonyms

DB04796 | Inecalcitol | HY-32344 | 1, 3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R, 3AR, 7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1, 5-DIMETHYL-3-HEXYN-1-YL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R, 3R)- | UNII-05FZV98342 | Urazole, 97% | (7E)-(1R, 3R, 14R)-19-nor-23-yne-9,

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Vitamin D receptor agonist

Product Properties

• ALogP: 4.4

Names and Identifiers

• Canonical Smiles: CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
• IUPAC Name: (1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• InChIKey: HHGRMHMXKPQNGF-WNSNRMDMSA-N
• INCHI: 1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1
• Isomeric SMILES: C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
• Alternate CAS: 163217-09-2
• PubChem CID: 6915835
• MeSH Entry Terms: (7E)-19-nor-9,10-seco-14bet-cholesta-5,7-dien-23-yne-, 1alpha, 3beta, 25-triol;inecalcitol;TX 522;TX 527;TX-522;TX-527;TX527 cpd
• Molecular Weight: 400.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Ynones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Ynone - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• External Descriptors: Vitamin D3 and derivatives

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)

VDR Tclin Vitamin D3 receptor (1 Activities)

Discover Target: VDR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 400.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 400.298 Da
• Monoisotopic Mass: 400.298 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 707.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1