| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084820
Max Phase: Preclinical
Molecular Formula: C27H44O3
Molecular Weight: 416.65
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)O)CC[C@@H]12
Standard InChI: InChI=1S/C27H44O3/c1-18-8-11-22(28)17-21(18)10-9-20-7-6-15-27(5)23(12-13-24(20)27)19(2)25(29)14-16-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27+/m0/s1
Standard InChI Key: CJLCEMXSNQNVPU-FKEYCNNUSA-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: 416.65 | Molecular Weight (Monoisotopic): 416.3290 | AlogP: 5.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 2.89 |
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):