ID: ALA4292560
Max Phase: Preclinical
Molecular Formula: C22H21BrN2O3S
Molecular Weight: 473.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(Br)cc1
Standard InChI: InChI=1S/C22H21BrN2O3S/c1-29(27,28)25(17-12-10-16(23)11-13-17)15-18(26)14-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-13,18,26H,14-15H2,1H3
Standard InChI Key: CXUOJHLJMWTHMJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 473.39 | Molecular Weight (Monoisotopic): 472.0456 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.10 |
| 1. (2016) Carbazole-containing sulfonamides as cryptochrome modulators, |
Source(1):
