| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3344400
Max Phase: Preclinical
Molecular Formula: C27H28N2O2S
Molecular Weight: 444.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NCCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1
Standard InChI: InChI=1S/C27H28N2O2S/c1-22-12-16-25(17-13-22)32(30,31)28-19-5-6-20-29-21-18-26-24(10-7-11-27(26)29)15-14-23-8-3-2-4-9-23/h2-4,7-18,21,28H,5-6,19-20H2,1H3/b15-14+
Standard InChI Key: FKLWZMUIZNTDNM-CCEZHUSRSA-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: 444.60 | Molecular Weight (Monoisotopic): 444.1871 | AlogP: 5.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.40 | CX Basic pKa: | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -1.27 |
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):