ID: ALA3416549
Chembl Id: CHEMBL3416549
PubChem CID: 1070505
Max Phase: Preclinical
Molecular Formula: C12H9BrClNO3S
Molecular Weight: 362.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1ccc(O)c(Br)c1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C12H9BrClNO3S/c13-11-7-9(3-6-12(11)16)15-19(17,18)10-4-1-8(14)2-5-10/h1-7,15-16H
Standard InChI Key: QKOJOSJRCLQDAW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 362.63 | Molecular Weight (Monoisotopic): 360.9175 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.76 | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.40 |
| 1. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295] [10.1021/jm5019093] |
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