| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276613
Max Phase: Preclinical
Molecular Formula: C18H18BrN3O2
Molecular Weight: 388.26
Associated Items:
Representations
Canonical SMILES: O=C(COCc1ccccc1Br)NCCc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C18H18BrN3O2/c19-14-6-2-1-5-13(14)11-24-12-18(23)20-10-9-17-21-15-7-3-4-8-16(15)22-17/h1-8H,9-12H2,(H,20,23)(H,21,22)
Standard InChI Key: LAAXWTANFBKWOO-UHFFFAOYSA-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: 388.26 | Molecular Weight (Monoisotopic): 387.0582 | AlogP: 3.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 5.36 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.71 |
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):