| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085005
Max Phase: Preclinical
Molecular Formula: C24H40O4
Molecular Weight: 392.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CCO[C@H]1CC[C@]2(CCC/C(=C\C=C3C[C@@H](O)C[C@H](O)C3)C2)CC1
Standard InChI: InChI=1S/C24H40O4/c1-23(2,27)12-13-28-22-7-10-24(11-8-22)9-3-4-18(17-24)5-6-19-14-20(25)16-21(26)15-19/h5-6,20-22,25-27H,3-4,7-17H2,1-2H3/b18-5+/t20-,21-,22-,24+/m1/s1
Standard InChI Key: NXCBJGODIDKKRU-KKTLLYHWSA-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: 392.58 | Molecular Weight (Monoisotopic): 392.2927 | AlogP: 4.43 | #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: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: 1.19 |
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):