1alpha,2alpha-Epoxy-25-hydroxy-19-nor-vitamin D3

ID: ALA1079071

Chembl Id: CHEMBL1079071

PubChem CID: 44475097

Max Phase: Preclinical

Molecular Formula: C26H42O3

Molecular Weight: 402.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)[C@@H]4O[C@@H]4C3)CCC[C@]12C

Standard InChI:  InChI=1S/C26H42O3/c1-17(7-5-13-25(2,3)28)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24-23(16-18)29-24/h9-10,17,20-24,27-28H,5-8,11-16H2,1-4H3/b18-9-,19-10+/t17-,20-,21+,22-,23-,24+,26-/m1/s1

Standard InChI Key:  RGZNSLRVRXXNJK-YUAOTPKASA-N

Associated Targets(Human)

GC Tchem Vitamin D-binding protein (57 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

VDR Vitamin D3 receptor (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 402.62Molecular Weight (Monoisotopic): 402.3134AlogP: 5.56#Rotatable Bonds: 6
Polar Surface Area: 52.99Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 4.73CX LogD: 4.73
Aromatic Rings: Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: 2.54

References

1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Gotor V, Ferrero M..  (2009)  Synthesis, conformational analysis, and biological evaluation of 19-nor-vitamin D3 analogues with A-ring modifications.,  52  (19): [PMID:19739672] [10.1021/jm900711d]

Source