| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091673
Max Phase: Preclinical
Molecular Formula: C30H46O2
Molecular Weight: 438.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCO[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C
Standard InChI: InChI=1S/C30H46O2/c1-7-19-32-29(17-10-21(2)3)23(5)27-15-16-28-24(9-8-18-30(27,28)6)12-13-25-20-26(31)14-11-22(25)4/h1,12-13,21,23,26-29,31H,4,8-11,14-20H2,2-3,5-6H3/b24-12+,25-13-/t23-,26-,27+,28-,29+,30+/m0/s1
Standard InChI Key: WJISEUNFROPICM-ANKFLSKWSA-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: 438.70 | Molecular Weight (Monoisotopic): 438.3498 | AlogP: 7.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.69 | CX LogD: 6.69 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: 2.18 |
References
| 1. Wen J, Hadden MK.. (2022) Affinity-based protein profiling identifies vitamin D3 as a heat shock protein 70 antagonist that regulates hedgehog transduction in murine basal cell carcinoma., 228 [PMID:34844141] [10.1016/j.ejmech.2021.114005] |
Source
Source(1):