ID: ALA3262061
Chembl Id: CHEMBL3262061
PubChem CID: 52934048
Max Phase: Preclinical
Molecular Formula: C20H13NO5S
Molecular Weight: 379.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C20H13NO5S/c22-19-14-9-4-5-10-15(14)20(23)18(17(19)16-11-6-12-26-16)21-27(24,25)13-7-2-1-3-8-13/h1-12,21H
Standard InChI Key: PETBJPQASDPFFP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 379.39 | Molecular Weight (Monoisotopic): 379.0514 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.84 | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.82 |
| 1. Egleton JE, Thinnes CC, Seden PT, Laurieri N, Lee SP, Hadavizadeh KS, Measures AR, Jones AM, Thompson S, Varney A, Wynne GM, Ryan A, Sim E, Russell AJ.. (2014) Structure-activity relationships and colorimetric properties of specific probes for the putative cancer biomarker human arylamine N-acetyltransferase 1., 22 (11): [PMID:24758871] [10.1016/j.bmc.2014.03.015] |
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