ID: ALA3416547
Chembl Id: CHEMBL3416547
Cas Number: 301313-46-2
PubChem CID: 1356888
Max Phase: Preclinical
Molecular Formula: C20H14BrNO3S
Molecular Weight: 428.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C20H14BrNO3S/c21-18-12-19(16-7-3-4-8-17(16)20(18)23)22-26(24,25)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,22-23H
Standard InChI Key: XAXIIMXGVXUAGS-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: 428.31 | Molecular Weight (Monoisotopic): 426.9878 | AlogP: 5.26 | #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: 7.39 | CX Basic pKa: ┄ | CX LogP: 4.91 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.95 |
| 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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