ID: ALA3416546
Chembl Id: CHEMBL3416546
PubChem CID: 2888527
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O5S
Molecular Weight: 423.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c1
Standard InChI: InChI=1S/C16H11BrN2O5S/c17-14-9-15(12-6-1-2-7-13(12)16(14)20)18-25(23,24)11-5-3-4-10(8-11)19(21)22/h1-9,18,20H
Standard InChI Key: NWZHTFYMSVYRIE-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: 423.24 | Molecular Weight (Monoisotopic): 421.9572 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.13 | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: -1.46 |
| 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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