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ID: ALA4778512
Max Phase: Preclinical
Molecular Formula: C22H21N3O5
Molecular Weight: 407.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1nc(-c2ccc(OC)cc2)no1)C1(O)C(=O)N(CC)c2ccc(OC)cc21
Standard InChI: InChI=1S/C22H21N3O5/c1-5-25-18-11-10-16(29-4)12-17(18)22(27,21(25)26)13(2)20-23-19(24-30-20)14-6-8-15(28-3)9-7-14/h6-12,27H,2,5H2,1,3-4H3
Standard InChI Key: LFRWCUWESMFIBY-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: 407.43 | Molecular Weight (Monoisotopic): 407.1481 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.82 |
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):