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ID: ALA4072177
Max Phase: Preclinical
Molecular Formula: C16H18N6O3
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1ccnc1/N=N/c1ccc([N+](=O)[O-])cc1)N1CCCCC1
Standard InChI: InChI=1S/C16H18N6O3/c23-15(20-9-2-1-3-10-20)12-21-11-8-17-16(21)19-18-13-4-6-14(7-5-13)22(24)25/h4-8,11H,1-3,9-10,12H2/b19-18+
Standard InChI Key: PYSXUGNHYXHULH-VHEBQXMUSA-N
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
RAW 181 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 |
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Properties
| Molecular Weight: 342.36 | Molecular Weight (Monoisotopic): 342.1440 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.69 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: -1.62 |
References
| 1. Salerno A, Celentano AM, López J, Lara V, Gaozza C, Balcazar DE, Carrillo C, Frank FM, Blanco MM.. (2017) Novel 2-arylazoimidazole derivatives as inhibitors of Trypanosoma cruzi proliferation: Synthesis and evaluation of their biological activity., 125 [PMID:27688187] [10.1016/j.ejmech.2016.09.045] |
Source
Source(1):