| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1673331
Max Phase: Preclinical
Molecular Formula: C16H13N3O3S3
Molecular Weight: 391.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1noc(-c2ccc(S(=O)(=O)NCc3ccccc3)s2)c1C#N
Standard InChI: InChI=1S/C16H13N3O3S3/c1-23-16-12(9-17)15(22-19-16)13-7-8-14(24-13)25(20,21)18-10-11-5-3-2-4-6-11/h2-8,18H,10H2,1H3
Standard InChI Key: VAPVLGVUPAWXQU-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: 391.50 | Molecular Weight (Monoisotopic): 391.0119 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.98 |
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):