ID: ALA3416548
Chembl Id: CHEMBL3416548
PubChem CID: 2887671
Max Phase: Preclinical
Molecular Formula: C19H18BrNO3S
Molecular Weight: 420.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c(C)c1
Standard InChI: InChI=1S/C19H18BrNO3S/c1-11-8-12(2)19(13(3)9-11)25(23,24)21-17-10-16(20)18(22)15-7-5-4-6-14(15)17/h4-10,21-22H,1-3H3
Standard InChI Key: RJNYJPWGTJVJKK-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: 420.33 | Molecular Weight (Monoisotopic): 419.0191 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.59 | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.96 |
| 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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