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ID: ALA4867908
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ncc(-c3ccccc3N)o2)c1OC
Standard InChI: InChI=1S/C17H16N2O3/c1-20-14-9-5-7-12(16(14)21-2)17-19-10-15(22-17)11-6-3-4-8-13(11)18/h3-10H,18H2,1-2H3
Standard InChI Key: MYPRVDOKXYDZCL-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 Activities
Trypanosoma brucei gambiense 523 Activities
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Trypanosoma brucei rhodesiense 7991 Activities
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Trypanosoma congolense 178 Activities
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Trypanosoma evansi 198 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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.67 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.50 |
References
| 1. Narita K, Suganuma K, Murata T, Kondo R, Satoh H, Watanabe K, Sasaki K, Inoue N, Yoshimura Y.. (2021) Synthesis and evaluation of trypanocidal activity of derivatives of naturally occurring 2,5-diphenyloxazoles., 42 [PMID:34130218] [10.1016/j.bmc.2021.116253] |
Source
Source(1):