| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3753763
Max Phase: Preclinical
Molecular Formula: C21H26N2O4S
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCOCC1
Standard InChI: InChI=1S/C21H26N2O4S/c1-28(25,26)23(16-10-12-27-13-11-16)15-17(24)14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,16-17,24H,10-15H2,1H3
Standard InChI Key: MQUWNAYFFZPRHV-UHFFFAOYSA-N
Associated Targets(Human)
PER2 Tchem Period circadian protein homolog 2 (80 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: 402.52 | Molecular Weight (Monoisotopic): 402.1613 | AlogP: 2.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.93 |
References
| 1. Humphries PS, Bersot R, Kincaid J, Mabery E, McCluskie K, Park T, Renner T, Riegler E, Steinfeld T, Turtle ED, Wei ZL, Willis E.. (2016) Carbazole-containing sulfonamides and sulfamides: Discovery of cryptochrome modulators as antidiabetic agents., 26 (3): [PMID:26778255] [10.1016/j.bmcl.2015.12.102] |
Source
Source(1):