| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298111
Max Phase: Preclinical
Molecular Formula: C20H15I2NO2
Molecular Weight: 555.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc(NC(=O)c3cc(I)cc(I)c3O)cc2)cc1
Standard InChI: InChI=1S/C20H15I2NO2/c1-12-2-4-13(5-3-12)14-6-8-16(9-7-14)23-20(25)17-10-15(21)11-18(22)19(17)24/h2-11,24H,1H3,(H,23,25)
Standard InChI Key: QVEDRWJLUCIQRV-UHFFFAOYSA-N
Associated Targets(non-human)
Chitinase 71 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: 555.15 | Molecular Weight (Monoisotopic): 554.9192 | AlogP: 5.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.41 | CX Basic pKa: | CX LogP: 6.78 | CX LogD: 5.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -1.07 |
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):