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ID: ALA4795044
Max Phase: Preclinical
Molecular Formula: C20H15N5O7
Molecular Weight: 437.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1(O)C(=O)N(CC)c2ccc([N+](=O)[O-])cc21
Standard InChI: InChI=1S/C20H15N5O7/c1-3-23-16-9-8-14(25(30)31)10-15(16)20(27,19(23)26)11(2)18-21-17(22-32-18)12-4-6-13(7-5-12)24(28)29/h4-10,27H,2-3H2,1H3
Standard InChI Key: MULWHLWBNNDFSW-UHFFFAOYSA-N
Associated Targets(Human)
HFF-1 186 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
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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: 437.37 | Molecular Weight (Monoisotopic): 437.0971 | AlogP: 2.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 165.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.67 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.16 |
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):