Inecalcitol

Base Information

• Chemical Name: Inecalcitol
• CAS No.: 163217-09-2
• Molecular Formula: C26H40 O3
• Molecular Weight: 400.59
• UNII: 05FZV98342
• DSSTox Substance ID: DTXSID60870084
• Nikkaji Number: J1.322.262B
• Wikidata: Q27078058
• NCI Thesaurus Code: C83818
• Pharos Ligand ID: FWX54SDU3GVS
• Metabolomics Workbench ID: 36189
• ChEMBL ID: CHEMBL2105107
• Mol file: 163217-09-2.mol

Synonyms:(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

Chemical Property of Inecalcitol

Chemical Property:

• Boiling Point: 568.6±50.0 °C(Predicted)
• PKA: 13.12±0.29(Predicted)
• PSA: 60.69000
• Density: 1.163
• LogP: 4.76180
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 400.29774513
• Heavy Atom Count: 29
• Complexity: 707

Purity/Quality:

INECALCITOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
• 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
• Recent ClinicalTrials: Efficacy Study of Inecalcitol With Decitabine in Acute Myeloid Leukemia Patients Unfit for Standard Chemotherapy
• Recent EU Clinical Trials: Efficacy Study of Inecalcitol in Combination with Decitabine in Acute Myeloid Leukemia Patients Unfit for Standard Chemotherapy
• Uses: Inecalcitol is a derivative of Vitamin D (V676045), the vitamin that mediates intestinal calcium absorbtion, bone calcium metabolism and probably, muscle activity. It occurs in and is isolated from fish liver oils.