| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3408017
Max Phase: Preclinical
Molecular Formula: C18H33NO
Molecular Weight: 279.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=N/O)CCC[C@]12C
Standard InChI: InChI=1S/C18H33NO/c1-13(2)7-5-8-14(3)15-10-11-16-17(19-20)9-6-12-18(15,16)4/h13-16,20H,5-12H2,1-4H3/b19-17+/t14-,15-,16+,18-/m1/s1
Standard InChI Key: BFETVKVBNALWBJ-TYVKKBOBSA-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: 279.47 | Molecular Weight (Monoisotopic): 279.2562 | AlogP: 5.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 2.75 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: 1.79 |
References
| 1. DeBerardinis AM, Raccuia DS, Thompson EN, Maschinot CA, Kyle Hadden M.. (2015) Vitamin D3 analogues that contain modified A- and seco-B-rings as hedgehog pathway inhibitors., 93 [PMID:25676864] [10.1016/j.ejmech.2015.01.049] |
Source
Source(1):