| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584572
Max Phase: Preclinical
Molecular Formula: C17H14ClN5O4S
Molecular Weight: 419.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCC(=O)Nc3cccc(C(N)=O)n3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C17H14ClN5O4S/c1-27-16(26)8-5-11-12(6-9(8)18)22-17(21-11)28-7-14(24)23-13-4-2-3-10(20-13)15(19)25/h2-6H,7H2,1H3,(H2,19,25)(H,21,22)(H,20,23,24)
Standard InChI Key: OUELEKKMEWTHJZ-UHFFFAOYSA-N
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
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: 419.85 | Molecular Weight (Monoisotopic): 419.0455 | AlogP: 2.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 3.12 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -2.06 |
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):