| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA193840
Max Phase: Preclinical
Molecular Formula: C20H15NO5
Molecular Weight: 349.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(O)c1C(=O)O)c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C20H15NO5/c22-17-11-5-10-16(18(17)20(24)25)21-19(23)13-6-4-9-15(12-13)26-14-7-2-1-3-8-14/h1-12,22H,(H,21,23)(H,24,25)
Standard InChI Key: QXBHJJXXAXXUEZ-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: 349.34 | Molecular Weight (Monoisotopic): 349.0950 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.27 | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.69 |
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):