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ID: ALA3104698
Max Phase: Preclinical
Molecular Formula: C25H18N2O
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccnc3ccccc23)CC/C1=C\c1ccnc2ccccc12
Standard InChI: InChI=1S/C25H18N2O/c28-25-19(15-17-11-13-26-23-7-3-1-5-21(17)23)9-10-20(25)16-18-12-14-27-24-8-4-2-6-22(18)24/h1-8,11-16H,9-10H2/b19-15+,20-16+
Standard InChI Key: IEJNKQYBMJIRJU-MXWIWYRXSA-N
Associated Targets(Human)
Glutathione reductase 335 Activities
Associated Targets(non-human)
Trypanothione reductase 965 Activities
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Leishmania amazonensis 3813 Activities
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L929 3802 Activities
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Trypanosoma cruzi 99888 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: 362.43 | Molecular Weight (Monoisotopic): 362.1419 | AlogP: 5.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.86 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.38 |
References
| 1. Braga SF, Alves ÉV, Ferreira RS, Fradico JR, Lage PS, Duarte MC, Ribeiro TG, Júnior PA, Romanha AJ, Tonini ML, Steindel M, Coelho EF, de Oliveira RB.. (2014) Synthesis and evaluation of the antiparasitic activity of bis-(arylmethylidene) cycloalkanones., 71 [PMID:24321832] [10.1016/j.ejmech.2013.11.011] |
Source
Source(1):