| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092119
Max Phase: Preclinical
Molecular Formula: C27H44O2
Molecular Weight: 400.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@@H](O)CCC(C)C)CC[C@@H]12
Standard InChI: InChI=1S/C27H44O2/c1-18(2)8-15-26(29)20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-9-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24+,25-,26-,27+/m0/s1
Standard InChI Key: OCHNORYGWPYCAK-NIRSYVJSSA-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: 400.65 | Molecular Weight (Monoisotopic): 400.3341 | AlogP: 6.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: 2.79 |
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):