| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344402
Max Phase: Preclinical
Molecular Formula: C25H23NO2S
Molecular Weight: 401.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(OCCCn1ccc2c(/C=C/c3ccccc3)cccc21)c1ccccc1
Standard InChI: InChI=1S/C25H23NO2S/c27-29(23-12-5-2-6-13-23)28-20-8-18-26-19-17-24-22(11-7-14-25(24)26)16-15-21-9-3-1-4-10-21/h1-7,9-17,19H,8,18,20H2/b16-15+
Standard InChI Key: YUMFOVNZAQXMJR-FOCLMDBBSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 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: 401.53 | Molecular Weight (Monoisotopic): 401.1449 | AlogP: 5.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 31.23 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.68 |
References
| 1. Ferla S, Gomaa MS, Brancale A, Zhu J, Ochalek JT, DeLuca HF, Simons C.. (2014) Novel styryl-indoles as small molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): Synthesis and biological evaluation., 87 [PMID:25240094] [10.1016/j.ejmech.2014.09.035] |
Source
Source(1):