| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1673333
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O3S
Molecular Weight: 335.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)c1ccccn1
Standard InChI: InChI=1S/C14H10ClN3O3S/c15-11-6-4-10(5-7-11)14-17-12(18-21-14)9-22(19,20)13-3-1-2-8-16-13/h1-8H,9H2
Standard InChI Key: JFPBGQOUSGIFEJ-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: 335.77 | Molecular Weight (Monoisotopic): 335.0131 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -2.16 |
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):