| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1673317
Max Phase: Preclinical
Molecular Formula: C17H13NO4S2
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(SCc1ccco1)c1csc(C2COc3ccccc3O2)n1
Standard InChI: InChI=1S/C17H13NO4S2/c19-17(24-9-11-4-3-7-20-11)12-10-23-16(18-12)15-8-21-13-5-1-2-6-14(13)22-15/h1-7,10,15H,8-9H2
Standard InChI Key: MOXDUFKMSKOCFC-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 359.43 | Molecular Weight (Monoisotopic): 359.0286 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.66 |
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):