| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271381
Max Phase: Preclinical
Molecular Formula: C16H22O2
Molecular Weight: 246.35
Associated Items:
Representations
Canonical SMILES: CCC/C=C/CCCOC(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C16H22O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h5-6,9-12H,3-4,7-8,13H2,1-2H3/b6-5+
Standard InChI Key: JUCSFSCOKBBFAU-AATRIKPKSA-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: 246.35 | Molecular Weight (Monoisotopic): 246.1620 | AlogP: 4.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: 0.25 |
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):