| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219036
Max Phase: Preclinical
Molecular Formula: C24H17ClN2O5S
Molecular Weight: 480.93
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1ccc(-c2ccc(Cl)cc2)o1
Standard InChI: InChI=1S/C24H17ClN2O5S/c1-12-3-8-15-18(11-12)33-24(26-15)27-20(19(23(30)31-2)21(28)22(27)29)17-10-9-16(32-17)13-4-6-14(25)7-5-13/h3-11,20,28H,1-2H3
Standard InChI Key: DPLDKBNROFEXMZ-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: 480.93 | Molecular Weight (Monoisotopic): 480.0547 | AlogP: 5.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.58 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 4.88 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.57 |
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):