| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4522782
Max Phase: Preclinical
Molecular Formula: C25H38O4
Molecular Weight: 402.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C
Standard InChI: InChI=1S/C25H38O4/c1-17(8-6-14-24(2,3)28)20-12-13-21-22(11-7-15-25(20,21)4)29-23(27)18-9-5-10-19(26)16-18/h5,9-10,16-17,20-22,26,28H,6-8,11-15H2,1-4H3/t17-,20-,21+,22+,25-/m1/s1
Standard InChI Key: RYEMSNWXSDARGO-BWRNNOJJSA-N
Associated Targets(non-human)
Vitamin D receptor 250 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 402.58 | Molecular Weight (Monoisotopic): 402.2770 | AlogP: 5.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 6.01 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: 1.78 |
References
| 1. Maschinot CA, Chau LQ, Wechsler-Reya RJ, Hadden MK.. (2019) Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling., 162 [PMID:30471551] [10.1016/j.ejmech.2018.11.028] |
Source
Source(1):