ID: ALA4637321
Chembl Id: CHEMBL4637321
PubChem CID: 156011157
Max Phase: Preclinical
Molecular Formula: C13H13NO3S
Molecular Weight: 263.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)c1ccc(N2C(=O)CC(CS)C2=O)cc1
Standard InChI: InChI=1S/C13H13NO3S/c1-8(15)9-2-4-11(5-3-9)14-12(16)6-10(7-18)13(14)17/h2-5,10,18H,6-7H2,1H3
Standard InChI Key: ZQXQRJUSWXOWBN-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: Unknown | 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: 263.32 | Molecular Weight (Monoisotopic): 263.0616 | AlogP: 1.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.09 | CX Basic pKa: ┄ | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: -0.65 |
| 1. Konstantinović J, Yahiaoui S, Alhayek A, Haupenthal J, Schönauer E, Andreas A, Kany AM, Müller R, Koehnke J, Berger FK, Bischoff M, Hartmann RW, Brandstetter H, Hirsch AKH.. (2020) N-Aryl-3-mercaptosuccinimides as Antivirulence Agents Targeting Pseudomonas aeruginosa Elastase and Clostridium Collagenases., 63 (15): [PMID:32470298] [10.1021/acs.jmedchem.0c00584] |
Source(1):
