| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3754594
Max Phase: Preclinical
Molecular Formula: C18H20N2O4S
Molecular Weight: 360.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)COCCN1CC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C18H20N2O4S/c21-14(11-19-9-10-24-13-25(19,22)23)12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,14,21H,9-13H2
Standard InChI Key: UVCKEMWWTQKUEA-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: 360.44 | Molecular Weight (Monoisotopic): 360.1144 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| 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: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.77 |
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):