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ID: ALA1561400
Max Phase: Preclinical
Molecular Formula: C13H18BrNO3S
Molecular Weight: 348.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCCCC2)cc1Br
Standard InChI: InChI=1S/C13H18BrNO3S/c1-18-13-7-6-11(10-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
Standard InChI Key: PHHUUZFLIXNSFI-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 348.26 | Molecular Weight (Monoisotopic): 347.0191 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
