| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA438975
Max Phase: Preclinical
Molecular Formula: C19H14N2O4
Molecular Weight: 334.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(=O)O)c1cccc(Oc2ccncc2)c1
Standard InChI: InChI=1S/C19H14N2O4/c22-18(21-17-7-2-1-6-16(17)19(23)24)13-4-3-5-15(12-13)25-14-8-10-20-11-9-14/h1-12H,(H,21,22)(H,23,24)
Standard InChI Key: YATZGUOENCNURV-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: 334.33 | Molecular Weight (Monoisotopic): 334.0954 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.52 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: 5.95 | CX LogP: 2.43 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.16 |
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):