ID: ALA236358
Chembl Id: CHEMBL236358
Cas Number: 50994-42-8
PubChem CID: 674493
Max Phase: Preclinical
Molecular Formula: C14H15NO3S
Molecular Weight: 277.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccccc2)cc(C)c1O
Standard InChI: InChI=1S/C14H15NO3S/c1-10-8-12(9-11(2)14(10)16)15-19(17,18)13-6-4-3-5-7-13/h3-9,15-16H,1-2H3
Standard InChI Key: XVOYGDNHJYJIEY-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: 277.35 | Molecular Weight (Monoisotopic): 277.0773 | AlogP: 2.81 | #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: 8.09 | CX Basic pKa: ┄ | CX LogP: 3.18 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -1.21 |
| 1. Mallya M, Phillips RL, Saldanha SA, Gooptu B, Brown SC, Termine DJ, Shirvani AM, Wu Y, Sifers RN, Abagyan R, Lomas DA.. (2007) Small molecules block the polymerization of Z alpha1-antitrypsin and increase the clearance of intracellular aggregates., 50 (22): [PMID:17918823] [10.1021/jm070687z] |
| 2. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024] [10.1021/jm4009357] |
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