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ID: ALA4783623
Max Phase: Preclinical
Molecular Formula: C20H16FN3O3
Molecular Weight: 365.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1nc(-c2ccccc2)no1)C1(O)C(=O)N(CC)c2ccc(F)cc21
Standard InChI: InChI=1S/C20H16FN3O3/c1-3-24-16-10-9-14(21)11-15(16)20(26,19(24)25)12(2)18-22-17(23-27-18)13-7-5-4-6-8-13/h4-11,26H,2-3H2,1H3
Standard InChI Key: OBQFKKFLZZEAHD-UHFFFAOYSA-N
Associated Targets(Human)
HFF-1 186 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania infantum 5912 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 365.36 | Molecular Weight (Monoisotopic): 365.1176 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.30 |
References
| 1. Fernandes FS,Santos H,Lima SR,Conti C,Rodrigues MT,Zeoly LA,Ferreira LLG,Krogh R,Andricopulo AD,Coelho F. (2020) Discovery of highly potent and selective antiparasitic new oxadiazole and hydroxy-oxindole small molecule hybrids., 201 [PMID:32590115] [10.1016/j.ejmech.2020.112418] |
Source
Source(1):