| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3408159
Max Phase: Preclinical
Molecular Formula: C22H38O2
Molecular Weight: 334.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
Standard InChI: InChI=1S/C22H38O2/c1-6-24-21(23)15-18-11-8-14-22(5)19(12-13-20(18)22)17(4)10-7-9-16(2)3/h15-17,19-20H,6-14H2,1-5H3/b18-15+/t17-,19-,20+,22-/m1/s1
Standard InChI Key: WXMCSPQZPCVVOH-SFLKGWSXSA-N
Associated Targets(non-human)
Vitamin D receptor 250 Activities
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: 334.54 | Molecular Weight (Monoisotopic): 334.2872 | AlogP: 6.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 6.71 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: 1.85 |
References
| 1. DeBerardinis AM, Raccuia DS, Thompson EN, Maschinot CA, Kyle Hadden M.. (2015) Vitamin D3 analogues that contain modified A- and seco-B-rings as hedgehog pathway inhibitors., 93 [PMID:25676864] [10.1016/j.ejmech.2015.01.049] |
Source
Source(1):