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ID: ALA1673328
Max Phase: Preclinical
Molecular Formula: C13H9FN2O3S2
Molecular Weight: 324.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Cc1noc(-c2cccs2)n1)c1ccc(F)cc1
Standard InChI: InChI=1S/C13H9FN2O3S2/c14-9-3-5-10(6-4-9)21(17,18)8-12-15-13(19-16-12)11-2-1-7-20-11/h1-7H,8H2
Standard InChI Key: ZDQZUHSSQHCPIC-UHFFFAOYSA-N
Associated Targets(Human)
HepG2-CD81 19978 Activities
Associated Targets(non-human)
Cyclic nucleotide specific phosphodiesterase 69 Activities
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Trypanosoma cruzi 99888 Activities
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Plasmodium berghei 192651 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: 324.36 | Molecular Weight (Monoisotopic): 324.0039 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -2.89 |
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] |
| 2. Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419): [PMID:30523084] [10.1126/science.aat9446] |
Source
Source(2):