| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA179418
Max Phase: Preclinical
Molecular Formula: C18H13NO4S
Molecular Weight: 339.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1sccc1C(=O)O)c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C18H13NO4S/c20-16(19-17-15(18(21)22)9-10-24-17)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-11H,(H,19,20)(H,21,22)
Standard InChI Key: REEJLZIQJPIAFN-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-ketoacyl-ACP synthase III 89 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 339.37 | Molecular Weight (Monoisotopic): 339.0565 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.41 |
References
| 1. Nie Z, Perretta C, Lu J, Su Y, Margosiak S, Gajiwala KS, Cortez J, Nikulin V, Yager KM, Appelt K, Chu S.. (2005) Structure-based design, synthesis, and study of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III as potential antimicrobial agents., 48 (5): [PMID:15743201] [10.1021/jm049141s] |
Source
Source(1):