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S-((1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl)methyl)ethanethioate
ID: ALA4641280
Chembl Id: CHEMBL4641280
PubChem CID: 156017434
Max Phase: Preclinical
Molecular Formula: C14H15NO4S
Molecular Weight: 293.34
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(N2C(=O)CC(CSC(C)=O)C2=O)cc1
Standard InChI: InChI=1S/C14H15NO4S/c1-9(16)20-8-10-7-13(17)15(14(10)18)11-3-5-12(19-2)6-4-11/h3-6,10H,7-8H2,1-2H3
Standard InChI Key: JNALQWBNLHSWQH-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 293.34 | Molecular Weight (Monoisotopic): 293.0722 | AlogP: 1.85 | #Rotatable Bonds: 4 |
Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.08 | CX LogD: 1.08 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.53 |
References
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] |