| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA193374
Max Phase: Preclinical
Molecular Formula: C21H15NO6
Molecular Weight: 377.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
Standard InChI: InChI=1S/C21H15NO6/c23-19(22-18-7-2-1-6-17(18)21(26)27)14-4-3-5-16(12-14)28-15-10-8-13(9-11-15)20(24)25/h1-12H,(H,22,23)(H,24,25)(H,26,27)
Standard InChI Key: VOHDOXUHCCVGJN-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: 377.35 | Molecular Weight (Monoisotopic): 377.0899 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: -1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.91 |
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] |
| 2. 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):