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ID: ALA4786119
Max Phase: Preclinical
Molecular Formula: C23H21N3O3
Molecular Weight: 387.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCOC1(C(=C)c2nc(-c3ccccc3)no2)C(=O)N(CC)c2ccccc21
Standard InChI: InChI=1S/C23H21N3O3/c1-4-15-28-23(18-13-9-10-14-19(18)26(5-2)22(23)27)16(3)21-24-20(25-29-21)17-11-7-6-8-12-17/h4,6-14H,1,3,5,15H2,2H3
Standard InChI Key: XOXPRTJSXLBUHV-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: 387.44 | Molecular Weight (Monoisotopic): 387.1583 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.91 |
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):