| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295219
Max Phase: Preclinical
Molecular Formula: C23H22N4O4S
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1cn[nH]c1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C23H22N4O4S/c28-17(15-27-22-9-3-1-7-20(22)21-8-2-4-10-23(21)27)14-26(16-18-6-5-11-31-18)32(29,30)19-12-24-25-13-19/h1-13,17,28H,14-16H2,(H,24,25)
Standard InChI Key: CPJKFAYSAKSTRJ-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: 450.52 | Molecular Weight (Monoisotopic): 450.1362 | AlogP: 3.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 0.94 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.49 |
References
| 1. (2016) Carbazole-containing sulfonamides as cryptochrome modulators, |
Source
Source(1):