| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1673321
Max Phase: Preclinical
Molecular Formula: C15H13NO3S2
Molecular Weight: 319.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Cc1ccco1)Cc1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C15H13NO3S2/c17-21(18,10-13-7-4-8-19-13)11-15-16-14(9-20-15)12-5-2-1-3-6-12/h1-9H,10-11H2
Standard InChI Key: VCXCVHQAXFKJIK-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 319.41 | Molecular Weight (Monoisotopic): 319.0337 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.08 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.73 |
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):