| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273337
Max Phase: Preclinical
Molecular Formula: C32H38FN5O5
Molecular Weight: 591.68
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1)n1cc([C@@](C)(NCc2ccc(F)cc2)C(C)C)nn1
Standard InChI: InChI=1S/C32H38FN5O5/c1-6-7-8-26(30(41)35-23-13-14-24-20(4)25(16-29(39)40)31(42)43-27(24)15-23)38-18-28(36-37-38)32(5,19(2)3)34-17-21-9-11-22(33)12-10-21/h9-15,18-19,26,34H,6-8,16-17H2,1-5H3,(H,35,41)(H,39,40)/t26-,32-/m0/s1
Standard InChI Key: HIMCLGDSRQIYGH-IEWVHIKDSA-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: 591.68 | Molecular Weight (Monoisotopic): 591.2857 | AlogP: 5.49 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.35 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 7.27 | CX LogP: 3.47 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -0.92 |
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):