| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1673336
Max Phase: Preclinical
Molecular Formula: C14H13Cl2N3O3S
Molecular Weight: 374.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
Standard InChI: InChI=1S/C14H13Cl2N3O3S/c1-2-22-12(20)6-9-7-23-14(18-9)19-13(21)17-8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,19,21)
Standard InChI Key: QYEAFWVTYABBBV-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 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: 374.25 | Molecular Weight (Monoisotopic): 373.0055 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.32 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.52 |
References
| 1. King-Keller S, Li M, Smith A, Zheng S, Kaur G, Yang X, Wang B, Docampo R.. (2010) Chemical validation of phosphodiesterase C as a chemotherapeutic target in Trypanosoma cruzi, the etiological agent of Chagas' disease., 54 (9): [PMID:20625148] [10.1128/aac.00313-10] |
Source
Source(1):