ID: ALA2440217
Chembl Id: CHEMBL2440217
Cas Number: 5465-16-7
PubChem CID: 231991
Max Phase: Preclinical
Molecular Formula: C12H11NO3S
Molecular Weight: 249.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1ccccc1O)c1ccccc1
Standard InChI: InChI=1S/C12H11NO3S/c14-12-9-5-4-8-11(12)13-17(15,16)10-6-2-1-3-7-10/h1-9,13-14H
Standard InChI Key: SQARMCGNIUBXAJ-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: 249.29 | Molecular Weight (Monoisotopic): 249.0460 | AlogP: 2.19 | #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: 7.09 | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.26 |
| 1. 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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