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ID: ALA3214289
Max Phase: Preclinical
Molecular Formula: C16H16BrNO3S
Molecular Weight: 382.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(/C[S+]([O-])c1ccc(Br)cc1)c1ccc(OC)cc1
Standard InChI: InChI=1S/C16H16BrNO3S/c1-20-14-7-3-12(4-8-14)16(18-21-2)11-22(19)15-9-5-13(17)6-10-15/h3-10H,11H2,1-2H3/b18-16-
Standard InChI Key: JOVDEIQKDNPKBS-VLGSPTGOSA-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: 382.28 | Molecular Weight (Monoisotopic): 381.0034 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.33 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
