| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220877
Max Phase: Preclinical
Molecular Formula: C25H19ClN2O6S
Molecular Weight: 510.96
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)OCCO)C3c3ccc(-c4ccc(Cl)cc4)o3)sc2c1
Standard InChI: InChI=1S/C25H19ClN2O6S/c1-13-2-7-16-19(12-13)35-25(27-16)28-21(20(22(30)23(28)31)24(32)33-11-10-29)18-9-8-17(34-18)14-3-5-15(26)6-4-14/h2-9,12,21,29-30H,10-11H2,1H3
Standard InChI Key: PCADJBUXCPMLMU-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: 510.96 | Molecular Weight (Monoisotopic): 510.0652 | AlogP: 4.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.58 | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.44 |
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):