| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344401
Max Phase: Preclinical
Molecular Formula: C29H32N2O4S
Molecular Weight: 504.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cccc3c2ccn3CCCCNS(=O)(=O)c2ccc(C)cc2)cc(OC)c1
Standard InChI: InChI=1S/C29H32N2O4S/c1-22-9-13-27(14-10-22)36(32,33)30-16-4-5-17-31-18-15-28-24(7-6-8-29(28)31)12-11-23-19-25(34-2)21-26(20-23)35-3/h6-15,18-21,30H,4-5,16-17H2,1-3H3/b12-11+
Standard InChI Key: MKSOLNWGSYDLBC-VAWYXSNFSA-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: 504.65 | Molecular Weight (Monoisotopic): 504.2083 | AlogP: 5.90 | #Rotatable Bonds: 11 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.40 | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: -1.12 |
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):