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ID: ALA4091968
Max Phase: Preclinical
Molecular Formula: C17H18F3N5O
Molecular Weight: 365.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1ccnc1/N=N/c1ccc(C(F)(F)F)cc1)N1CCCCC1
Standard InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)13-4-6-14(7-5-13)22-23-16-21-8-11-25(16)12-15(26)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2/b23-22+
Standard InChI Key: CNGLOWVSGPCPGP-GHVJWSGMSA-N
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
RAW 181 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: 365.36 | Molecular Weight (Monoisotopic): 365.1463 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.85 | 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: 2.69 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.52 |
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):