| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402109
Max Phase: Preclinical
Molecular Formula: C24H20N4O4S2
Molecular Weight: 492.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1ncccc1OCc1ccccc1)c1cccn1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C24H20N4O4S2/c29-23(20-13-8-16-28(20)34(30,31)19-11-5-2-6-12-19)27-24(33)26-22-21(14-7-15-25-22)32-17-18-9-3-1-4-10-18/h1-16H,17H2,(H2,25,26,27,29,33)
Standard InChI Key: UGVDLZWWHVIFQB-UHFFFAOYSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 492.58 | Molecular Weight (Monoisotopic): 492.0926 | AlogP: 3.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 2.79 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.58 |
References
| 1. Ettari R, Tamborini L, Angelo IC, Micale N, Pinto A, De Micheli C, Conti P.. (2013) Inhibition of rhodesain as a novel therapeutic modality for human African trypanosomiasis., 56 (14): [PMID:23611656] [10.1021/jm301424d] |
Source
Source(1):