| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105406
Max Phase: Preclinical
Molecular Formula: C20H38O2
Molecular Weight: 310.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)C[C@H](CCO)C[C@]12C
Standard InChI: InChI=1S/C20H38O2/c1-14(2)6-5-7-15(3)17-8-9-18-19(22)12-16(10-11-21)13-20(17,18)4/h14-19,21-22H,5-13H2,1-4H3/t15-,16+,17-,18+,19+,20-/m1/s1
Standard InChI Key: DGWNMNKBXMYRSB-XHYRXIGBSA-N
Associated Targets(non-human)
Vitamin D receptor 250 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 310.52 | Molecular Weight (Monoisotopic): 310.2872 | AlogP: 4.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 2.47 |
References
| 1. Maschinot CA, Hadden MK.. (2017) Synthesis and evaluation of vitamin D3 analogues with C-11 modifications as inhibitors of Hedgehog signaling., 27 (17): [PMID:28780161] [10.1016/j.bmcl.2017.07.060] |
Source
Source(1):