| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284752
Max Phase: Preclinical
Molecular Formula: C22H22F2N2O4S
Molecular Weight: 448.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CC(F)F)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C22H22F2N2O4S/c23-22(24)15-31(28,29)25(14-17-6-5-11-30-17)12-16(27)13-26-20-9-3-1-7-18(20)19-8-2-4-10-21(19)26/h1-11,16,22,27H,12-15H2
Standard InChI Key: JZRVTKBPKIKPLC-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: 448.49 | Molecular Weight (Monoisotopic): 448.1268 | AlogP: 3.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.29 |
References
| 1. (2016) Carbazole-containing sulfonamides as cryptochrome modulators, |
Source
Source(1):