| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3298106
Max Phase: Preclinical
Molecular Formula: C19H12ClI2NO3
Molecular Weight: 591.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1cc(I)cc(I)c1O
Standard InChI: InChI=1S/C19H12ClI2NO3/c20-15-3-1-2-4-17(15)26-13-7-5-12(6-8-13)23-19(25)14-9-11(21)10-16(22)18(14)24/h1-10,24H,(H,23,25)
Standard InChI Key: CUIAKSDUGDBPFF-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: 591.57 | Molecular Weight (Monoisotopic): 590.8595 | AlogP: 6.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.56 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.41 | CX Basic pKa: | CX LogP: 6.72 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -1.27 |
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):