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ID: ALA4466338
Max Phase: Preclinical
Molecular Formula: C17H13Cl2N3O3S
Molecular Weight: 410.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C17H13Cl2N3O3S/c1-25-16(24)11-6-13-14(7-12(11)19)22-17(21-13)26-8-15(23)20-10-4-2-9(18)3-5-10/h2-7H,8H2,1H3,(H,20,23)(H,21,22)
Standard InChI Key: RXAQKYNTONZOAA-UHFFFAOYSA-N
Associated Targets(Human)
Triosephosphate isomerase 22 Activities
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
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Trypanosoma cruzi 99888 Activities
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J774 3120 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 410.28 | Molecular Weight (Monoisotopic): 409.0055 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 3.08 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -2.19 |
References
| 1. Velázquez-López JM, Hernández-Campos A, Yépez-Mulia L, Téllez-Valencia A, Flores-Carrillo P, Nieto-Meneses R, Castillo R.. (2016) Synthesis and trypanocidal activity of novel benzimidazole derivatives., 26 (17): [PMID:27503677] [10.1016/j.bmcl.2015.08.018] |
Source
Source(1):