| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA502273
Max Phase: Preclinical
Molecular Formula: C18H15NO4S
Molecular Weight: 341.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1=CCSC1C(=O)O)c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C18H15NO4S/c20-17(19-15-9-10-24-16(15)18(21)22)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-9,11,16H,10H2,(H,19,20)(H,21,22)
Standard InChI Key: APUOKNSCHNALIW-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: 341.39 | Molecular Weight (Monoisotopic): 341.0722 | AlogP: 3.29 | #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: 3.34 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.49 |
References
| 1. Singh S, Soni LK, Gupta MK, Prabhakar YS, Kaskhedikar SG.. (2008) QSAR studies on benzoylaminobenzoic acid derivatives as inhibitors of beta-ketoacyl-acyl carrier protein synthase III., 43 (5): [PMID:17707951] [10.1016/j.ejmech.2007.06.018] |
Source
Source(1):