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ID: ALA1673323
Max Phase: Preclinical
Molecular Formula: C16H14N4OS2
Molecular Weight: 342.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCc2ccccc21)Nc1nnc(-c2cccs2)s1
Standard InChI: InChI=1S/C16H14N4OS2/c21-14(10-20-8-7-11-4-1-2-5-12(11)20)17-16-19-18-15(23-16)13-6-3-9-22-13/h1-6,9H,7-8,10H2,(H,17,19,21)
Standard InChI Key: GMDBHOALUWXUNY-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: 342.45 | Molecular Weight (Monoisotopic): 342.0609 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.79 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -2.73 |
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):