| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271759
Max Phase: Preclinical
Molecular Formula: C19H30O2
Molecular Weight: 290.45
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)COC(=O)c1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C19H30O2/c1-6-8-9-15(7-2)14-21-18(20)16-10-12-17(13-11-16)19(3,4)5/h10-13,15H,6-9,14H2,1-5H3
Standard InChI Key: SBTSOUSSYNGQHT-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma cruzi 99888 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: 290.45 | Molecular Weight (Monoisotopic): 290.2246 | AlogP: 5.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.54 | CX LogD: 6.54 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -0.17 |
References
| 1. Leão LPMO, de B Vieira N, Oliveira PPS, Chagas-Paula DA, Soares MG, Souza TB, Baldim JL, Costa-Silva TA, Tempone AG, Dias DF, Lago JHG.. (2023) Structure-activity relationship study of antitrypanosomal analogues of gibbilimbol B using multivariate analysis and computation-aided drug design., 83 [PMID:36805048] [10.1016/j.bmcl.2023.129190] |
Source
Source(1):