| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283471
Max Phase: Preclinical
Molecular Formula: C33H41N5O6
Molecular Weight: 603.72
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1)n1cc([C@@](C)(NCc2ccc(OC)cc2)C(C)C)nn1
Standard InChI: InChI=1S/C33H41N5O6/c1-7-8-9-27(31(41)35-23-12-15-25-21(4)26(17-30(39)40)32(42)44-28(25)16-23)38-19-29(36-37-38)33(5,20(2)3)34-18-22-10-13-24(43-6)14-11-22/h10-16,19-20,27,34H,7-9,17-18H2,1-6H3,(H,35,41)(H,39,40)/t27-,33-/m0/s1
Standard InChI Key: XGCIAGDGYYQCPD-CMVGPNDKSA-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: 603.72 | Molecular Weight (Monoisotopic): 603.3057 | AlogP: 5.36 | #Rotatable Bonds: 14 |
| Polar Surface Area: 148.58 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 7.37 | CX LogP: 3.17 | CX LogD: 2.90 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -0.73 |
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):