| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219151
Max Phase: Preclinical
Molecular Formula: C22H19ClN2O4S
Molecular Weight: 442.92
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccccc1
Standard InChI: InChI=1S/C22H19ClN2O4S/c1-22(2,3)29-20(28)16-17(12-7-5-4-6-8-12)25(19(27)18(16)26)21-24-14-10-9-13(23)11-15(14)30-21/h4-11,17,26H,1-3H3
Standard InChI Key: XFCUBNLVPVBACG-UHFFFAOYSA-N
Associated Targets(non-human)
murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.92 | Molecular Weight (Monoisotopic): 442.0754 | AlogP: 5.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.54 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.60 |
References
| 1. Fathalla RK, Fröhner W, Bader CD, Fischer PD, Dahlem C, Chatterjee D, Mathea S, Kiemer AK, Arthanari H, Müller R, Abdel-Halim M, Ducho C, Engel M.. (2022) Identification and Biochemical Characterization of Pyrrolidinediones as Novel Inhibitors of the Bacterial Enzyme MurA., 65 (21.0): [PMID:36269107] [10.1021/acs.jmedchem.2c01275] |
Source
Source(1):