| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1673326
Max Phase: Preclinical
Molecular Formula: C14H9N5O2S3
Molecular Weight: 375.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(=S)sc2c(Sc3nnc(-c4ccco4)o3)ncnc21
Standard InChI: InChI=1S/C14H9N5O2S3/c1-2-5-19-10-9(23-14(19)22)12(16-7-15-10)24-13-18-17-11(21-13)8-4-3-6-20-8/h2-4,6-7H,1,5H2
Standard InChI Key: MLYRUIMTZMFMBU-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
Trypanosoma cruzi 99888 Activities
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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: 375.46 | Molecular Weight (Monoisotopic): 374.9918 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.77 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.56 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.29 | Np Likeness Score: -2.30 |
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):