| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4066758
Max Phase: Preclinical
Molecular Formula: C28H44O4
Molecular Weight: 444.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC[C@@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O
Standard InChI: InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25+,26-,28+/m0/s1
Standard InChI Key: DDIWZQGTNVZJGO-AOWJSLKNSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
Associated Targets(non-human)
Vitamin D3 receptor A 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 444.66 | Molecular Weight (Monoisotopic): 444.3240 | AlogP: 5.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: 3.02 |
References
| 1. Belorusova AY, Martínez A, Gándara Z, Gómez G, Fall Y, Rochel N.. (2017) Structure-activity relationship study of vitamin D analogs with oxolane group in their side chain., 134 [PMID:28399453] [10.1016/j.ejmech.2017.03.081] |
Source
Source(1):