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ID: ALA4791032
Max Phase: Preclinical
Molecular Formula: C23H20BrN3O3
Molecular Weight: 466.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCOC1(C(=C)c2nc(-c3ccccc3)no2)C(=O)N(CC)c2c(Br)cccc21
Standard InChI: InChI=1S/C23H20BrN3O3/c1-4-14-29-23(17-12-9-13-18(24)19(17)27(5-2)22(23)28)15(3)21-25-20(26-30-21)16-10-7-6-8-11-16/h4,6-13H,1,3,5,14H2,2H3
Standard InChI Key: HGOZDUKHIYLDNS-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: 466.34 | Molecular Weight (Monoisotopic): 465.0688 | AlogP: 4.98 | #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: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.80 |
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):