| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283356
Max Phase: Preclinical
Molecular Formula: C35H40N6O5
Molecular Weight: 624.74
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
Standard InChI: InChI=1S/C35H40N6O5/c1-6-7-10-29(33(44)38-25-12-13-26-22(4)27(18-32(42)43)34(45)46-30(26)17-25)41-20-31(39-40-41)35(5,21(2)3)37-19-23-11-14-28-24(16-23)9-8-15-36-28/h8-9,11-17,20-21,29,37H,6-7,10,18-19H2,1-5H3,(H,38,44)(H,42,43)/t29-,35-/m0/s1
Standard InChI Key: BSKVRMRFUSWZHL-YTWZBVJHSA-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: 624.74 | Molecular Weight (Monoisotopic): 624.3060 | AlogP: 5.90 | #Rotatable Bonds: 13 |
| Polar Surface Area: 152.24 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 7.46 | CX LogP: 3.47 | CX LogD: 3.25 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.14 | Np Likeness Score: -0.88 |
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):