| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420160
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=N/c2ccccc2)Nc2ccccc2)cc1.Cl
Standard InChI: InChI=1S/C20H18N2O.ClH/c1-23-19-14-12-16(13-15-19)20(21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18;/h2-15H,1H3,(H,21,22);1H
Standard InChI Key: VXPNEUPROYCJCY-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania chagasi 396 Activities
Leishmania braziliensis 1091 Activities
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Leishmania amazonensis 3813 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 302.38 | Molecular Weight (Monoisotopic): 302.1419 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.35 | CX LogP: 4.97 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.98 |
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):