| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086005
Max Phase: Preclinical
Molecular Formula: C30H46O3
Molecular Weight: 454.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCO[C@H](CCC(C)(C)O)[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/C30H46O3/c1-7-19-33-28(16-18-29(4,5)32)22(3)26-14-15-27-23(9-8-17-30(26,27)6)11-12-24-20-25(31)13-10-21(24)2/h1,11-12,22,25-28,31-32H,2,8-10,13-20H2,3-6H3/b23-11+,24-12-/t22-,25-,26+,27-,28+,30+/m0/s1
Standard InChI Key: ITUBUDHQCVCYOC-NYEOLNFYSA-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: 454.70 | Molecular Weight (Monoisotopic): 454.3447 | AlogP: 6.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: 2.24 |
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):