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ID: ALA454439
Max Phase: Preclinical
Molecular Formula: C12H13ClN2
Molecular Weight: 220.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C12H13ClN2/c1-2-6-14-11-5-7-15-12-8-9(13)3-4-10(11)12/h3-5,7-8H,2,6H2,1H3,(H,14,15)
Standard InChI Key: MDGLBILIYIVOHI-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
Cruzipain (33337 Activities)
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Trypanosoma cruzi (99888 Activities)
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L929 (3802 Activities)
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rhodesain Rhodesain (1463 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: 220.70 | Molecular Weight (Monoisotopic): 220.0767 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.31 | CX LogP: 3.09 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: -1.53 |
References
| 1. de Souza MV, Pais KC, Kaiser CR, Peralta MA, de L Ferreira M, Lourenço MC.. (2009) Synthesis and in vitro antitubercular activity of a series of quinoline derivatives., 17 (4): [PMID:19188070] [10.1016/j.bmc.2009.01.013] |
| 2. Braga SF, Martins LC, da Silva EB, Sales Júnior PA, Murta SM, Romanha AJ, Soh WT, Brandstetter H, Ferreira RS, de Oliveira RB.. (2017) Synthesis and biological evaluation of potential inhibitors of the cysteine proteases cruzain and rhodesain designed by molecular simplification., 25 (6): [PMID:28215783] [10.1016/j.bmc.2017.02.009] |
| 3. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF.. (2018) Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors., 157 [PMID:30282318] [10.1016/j.ejmech.2018.08.079] |
Source
Source(1):