| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085006
Max Phase: Preclinical
Molecular Formula: C25H40O4
Molecular Weight: 404.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C/C=C2/CCC[C@]3(CC[C@H](OCCC(C)(C)O)CC3)C2)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C25H40O4/c1-18-20(15-21(26)16-23(18)27)7-6-19-5-4-10-25(17-19)11-8-22(9-12-25)29-14-13-24(2,3)28/h6-7,21-23,26-28H,1,4-5,8-17H2,2-3H3/b19-6-,20-7+/t21-,22-,23+,25+/m1/s1
Standard InChI Key: UQSARBUPJSZNBU-OQBCDAHPSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
Associated Targets(non-human)
Vitamin D3 receptor 135 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vitamin D receptor 250 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: 404.59 | Molecular Weight (Monoisotopic): 404.2927 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: 1.71 |
References
| 1. Schepens W, Van Haver DV, Vandewalle M, De Clercq PJ, Bouillon R, Verstuyf A.. (2004) Synthesis and biological activity of 22-oxa CD-ring modified analogues of 1alpha,25-dihydroxyvitamin D3: spiro[5.5]undecane CF-ring analogues., 14 (15): [PMID:15225691] [10.1016/j.bmcl.2004.05.058] |
Source
Source(1):