| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420243
Max Phase: Preclinical
Molecular Formula: C21H20N2O2
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=C(\Nc2ccccc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C21H20N2O2/c1-24-19-12-8-16(9-13-19)21(22-17-6-4-3-5-7-17)23-18-10-14-20(25-2)15-11-18/h3-15H,1-2H3,(H,22,23)
Standard InChI Key: LKNXRENIKDWIBQ-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania chagasi 396 Activities
Leishmania braziliensis 1091 Activities
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Leishmania amazonensis 3813 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 332.40 | Molecular Weight (Monoisotopic): 332.1525 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.87 | CX LogP: 4.81 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.91 |
References
| 1. Rodrigues-Santos CE, Leon LL, Bortoluzzi AJ, Canto-Cavalheiro MM, Machado GC, Echevarria A.. (2013) Synthesis, antileishmanial activity and structure-activity relationship of 1-N-X-phenyl-3-N'-Y-phenyl-benzamidines., 67 [PMID:23851118] [10.1016/j.ejmech.2013.06.040] |
Source
Source(1):