| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269921
Max Phase: Preclinical
Molecular Formula: C23H31N3O2S
Molecular Weight: 413.59
Associated Items:
Representations
Canonical SMILES: CCCCSC1NN=C(/C=C/C=C/c2ccc3c(c2)OCO3)N1C1CCCCC1
Standard InChI: InChI=1S/C23H31N3O2S/c1-2-3-15-29-23-25-24-22(26(23)19-10-5-4-6-11-19)12-8-7-9-18-13-14-20-21(16-18)28-17-27-20/h7-9,12-14,16,19,23,25H,2-6,10-11,15,17H2,1H3/b9-7+,12-8+
Standard InChI Key: HSNMDMRSCZIKKY-BRVZEXMBSA-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: 413.59 | Molecular Weight (Monoisotopic): 413.2137 | AlogP: 5.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.56 | CX LogP: 6.84 | CX LogD: 6.83 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.07 |
References
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):