| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269694
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C20H18N4O2/c21-10-11-22-20(26)18(24-19(25)14-6-2-1-3-7-14)13-16-12-15-8-4-5-9-17(15)23-16/h1-9,12,18,23H,11,13H2,(H,22,26)(H,24,25)/t18-/m0/s1
Standard InChI Key: YQCVOKWATJURDZ-SFHVURJKSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.91 |
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):