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ID: ALA4793923
Max Phase: Preclinical
Molecular Formula: C21H16BrN3O3
Molecular Weight: 438.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C2(OCC=C2c2nc(-c3ccccc3)no2)c2cccc(Br)c21
Standard InChI: InChI=1S/C21H16BrN3O3/c1-2-25-17-14(9-6-10-16(17)22)21(20(25)26)15(11-12-27-21)19-23-18(24-28-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
Standard InChI Key: MMUSOSIPHZEQJD-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: 438.28 | Molecular Weight (Monoisotopic): 437.0375 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| 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: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.59 |
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):