ID: ALA571084
Chembl Id: CHEMBL571084
PubChem CID: 6015867
Max Phase: Preclinical
Molecular Formula: C10H9NO3S
Molecular Weight: 223.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(/C=C2\SC(=O)N(C)C2=O)o1
Standard InChI: InChI=1S/C10H9NO3S/c1-6-3-4-7(14-6)5-8-9(12)11(2)10(13)15-8/h3-5H,1-2H3/b8-5-
Standard InChI Key: GHFMOJFMEYICPB-YVMONPNESA-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: 223.25 | Molecular Weight (Monoisotopic): 223.0303 | AlogP: 2.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: -1.80 |
| 1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V.. (2009) Identification of novel agonists of the integrin CD11b/CD18., 19 (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077] |
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