| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282829
Max Phase: Preclinical
Molecular Formula: C33H38N6O5S
Molecular Weight: 630.77
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1
Standard InChI: InChI=1S/C33H38N6O5S/c1-6-7-8-26(31(42)36-22-10-11-23-20(4)24(15-30(40)41)32(43)44-27(23)14-22)39-17-29(37-38-39)33(5,19(2)3)35-16-21-9-12-25-28(13-21)45-18-34-25/h9-14,17-19,26,35H,6-8,15-16H2,1-5H3,(H,36,42)(H,40,41)/t26-,33-/m0/s1
Standard InChI Key: GQJDOSXXFFLDFZ-UBOZLPQGSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 630.77 | Molecular Weight (Monoisotopic): 630.2624 | AlogP: 5.96 | #Rotatable Bonds: 13 |
| Polar Surface Area: 152.24 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 7.36 | CX LogP: 3.47 | CX LogD: 3.19 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: -1.04 |
References
| 1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF.. (2018) Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors., 157 [PMID:30282318] [10.1016/j.ejmech.2018.08.079] |
Source
Source(1):