INECALCITOL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 05FZV98342

Structure
InChI Key HHGRMHMXKPQNGF-WNSNRMDMSA-N
Smile C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H40O3
Molecular Weight 400.6
AlogP 4.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Vitamin D receptor agonist Other Other
Primary Target
Vitamin D receptor

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 2 D015464 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 163217-09-2
ChEMBL CHEMBL2105107
DrugBank DB04796
FDA SRS 05FZV98342
Guide to Pharmacology 7747
PubChem 6915835
SureChEMBL SCHEMBL754593
ZINC ZINC000012504514
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