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SID4259340
ID: ALA1353986
Chembl Id: CHEMBL1353986
PubChem CID: 772156
Max Phase: Preclinical
Molecular Formula: C11H13BrClNO2S
Molecular Weight: 338.65
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1
Standard InChI: InChI=1S/C11H13BrClNO2S/c12-10-8-9(13)4-5-11(10)17(15,16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
Standard InChI Key: WBOLWSACURXERW-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 |
|---|
Calculated Properties
| Molecular Weight: 338.65 | Molecular Weight (Monoisotopic): 336.9539 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
