| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443832
Max Phase: Preclinical
Molecular Formula: C14H11ClN4O3S2
Molecular Weight: 382.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCC(=O)Nc3nccs3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C14H11ClN4O3S2/c1-22-12(21)7-4-9-10(5-8(7)15)18-14(17-9)24-6-11(20)19-13-16-2-3-23-13/h2-5H,6H2,1H3,(H,17,18)(H,16,19,20)
Standard InChI Key: IWJYZFJSMPUOPG-UHFFFAOYSA-N
Associated Targets(Human)
Triosephosphate isomerase 22 Activities
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
J774 3120 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 382.85 | Molecular Weight (Monoisotopic): 381.9961 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 3.08 | CX LogP: 3.12 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -2.63 |
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):