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ID: ALA1720866
Max Phase: Preclinical
Molecular Formula: C13H13BrN2O2S
Molecular Weight: 341.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1
Standard InChI: InChI=1S/C13H13BrN2O2S/c1-2-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14)9-15-13/h3-9H,2H2,1H3,(H,15,16)
Standard InChI Key: PXYOZAXZSSTFMG-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: 341.23 | Molecular Weight (Monoisotopic): 339.9881 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.11 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
