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ID: ALA4576576
Max Phase: Preclinical
Molecular Formula: C14H10ClN5O5S2
Molecular Weight: 427.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C14H10ClN5O5S2/c1-25-12(22)6-2-8-9(3-7(6)15)18-14(17-8)26-5-10(21)19-13-16-4-11(27-13)20(23)24/h2-4H,5H2,1H3,(H,17,18)(H,16,19,21)
Standard InChI Key: BPZPPMXJWIPQSY-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: 427.85 | Molecular Weight (Monoisotopic): 426.9812 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: 3.08 | CX LogP: 3.23 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: -2.61 |
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):