| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290360
Max Phase: Preclinical
Molecular Formula: C25H28N2O5S
Molecular Weight: 468.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CC1CCOC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C25H28N2O5S/c28-20(15-27-24-9-3-1-7-22(24)23-8-2-4-10-25(23)27)14-26(16-21-6-5-12-32-21)33(29,30)18-19-11-13-31-17-19/h1-10,12,19-20,28H,11,13-18H2
Standard InChI Key: XEIMAMLLUYVVAE-UHFFFAOYSA-N
Associated Targets(Human)
CRY2 Tbio Cry1/Cry2 (247 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: 468.58 | Molecular Weight (Monoisotopic): 468.1719 | AlogP: 3.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -0.90 |
References
| 1. (2016) Carbazole-containing sulfonamides as cryptochrome modulators, |
Source
Source(1):