| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1801798
Max Phase: Preclinical
Molecular Formula: C14H12INO3
Molecular Weight: 369.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2cc(I)ccc2O)cc1
Standard InChI: InChI=1S/C14H12INO3/c1-19-11-5-3-10(4-6-11)16-14(18)12-8-9(15)2-7-13(12)17/h2-8,17H,1H3,(H,16,18)
Standard InChI Key: WJUFTZFAQYHROG-UHFFFAOYSA-N
Associated Targets(non-human)
Onchocerca ochengi 683 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: 369.16 | Molecular Weight (Monoisotopic): 368.9862 | AlogP: 3.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.50 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.32 |
References
| 1. Garner AL, Gloeckner C, Tricoche N, Zakhari JS, Samje M, Cho-Ngwa F, Lustigman S, Janda KD.. (2011) Design, synthesis, and biological activities of closantel analogues: structural promiscuity and its impact on Onchocerca volvulus., 54 (11): [PMID:21534605] [10.1021/jm200364n] |
Source
Source(1):