| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298113
Max Phase: Preclinical
Molecular Formula: C8H6I2O3
Molecular Weight: 403.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(I)cc(I)cc1C(=O)O
Standard InChI: InChI=1S/C8H6I2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
Standard InChI Key: HLZOAFKJWZBDPO-UHFFFAOYSA-N
Associated Targets(non-human)
Onchocerca volvulus 56 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: 403.94 | Molecular Weight (Monoisotopic): 403.8406 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.77 | Np Likeness Score: -0.39 |
References
| 1. Gooyit M, Tricoche N, Lustigman S, Janda KD.. (2014) Dual protonophore-chitinase inhibitors dramatically affect O. volvulus molting., 57 (13): [PMID:24918716] [10.1021/jm5006435] |
Source
Source(1):