| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1094942
Max Phase: Preclinical
Molecular Formula: C22H21NO5
Molecular Weight: 379.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1C(CO)(CO)CO
Standard InChI: InChI=1S/C22H21NO5/c24-9-22(10-25,11-26)23-20(27)18-16-12-5-1-2-6-13(12)17(19(18)21(23)28)15-8-4-3-7-14(15)16/h1-8,16-19,24-26H,9-11H2
Standard InChI Key: HEWAOASXDVEOMG-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus thuringiensis 718 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 379.41 | Molecular Weight (Monoisotopic): 379.1420 | AlogP: 0.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: 0.03 |
References
| 1. Khalil AM, Berghot MA, Gouda MA.. (2010) Synthesis and study of some new 1,3-isoindoledione derivatives as potential antibacterial agents., 45 (4): [PMID:20117862] [10.1016/j.ejmech.2009.12.064] |
Source
Source(1):