| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344403
Max Phase: Preclinical
Molecular Formula: C26H25NO3S
Molecular Weight: 431.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)OCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
Standard InChI: InChI=1S/C26H25NO3S/c1-21-11-15-24(16-12-21)31(28,29)30-20-6-18-27-19-17-25-23(9-5-10-26(25)27)14-13-22-7-3-2-4-8-22/h2-5,7-17,19H,6,18,20H2,1H3/b14-13+
Standard InChI Key: ZAHCTCYWUKEKPL-BUHFOSPRSA-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: 431.56 | Molecular Weight (Monoisotopic): 431.1555 | AlogP: 5.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 48.30 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.57 | CX LogD: 6.57 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -0.91 |
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):