| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272134
Max Phase: Preclinical
Molecular Formula: C22H29N3O2S
Molecular Weight: 399.56
Associated Items:
Representations
Canonical SMILES: CC(C)SC1NN=C(/C=C/C=C/c2ccc3c(c2)OCO3)N1C1CCCCC1
Standard InChI: InChI=1S/C22H29N3O2S/c1-16(2)28-22-24-23-21(25(22)18-9-4-3-5-10-18)11-7-6-8-17-12-13-19-20(14-17)27-15-26-19/h6-8,11-14,16,18,22,24H,3-5,9-10,15H2,1-2H3/b8-6+,11-7+
Standard InChI Key: BFEMDKLTICASSA-JMFBPXTISA-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: 399.56 | Molecular Weight (Monoisotopic): 399.1980 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.56 | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.06 |
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):