| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282136
Max Phase: Preclinical
Molecular Formula: C13H18N4O3
Molecular Weight: 278.31
Associated Items:
Representations
Canonical SMILES: CC(C)C(C(=O)O)N1C(N)=NNC1c1ccccc1O
Standard InChI: InChI=1S/C13H18N4O3/c1-7(2)10(12(19)20)17-11(15-16-13(17)14)8-5-3-4-6-9(8)18/h3-7,10-11,15,18H,1-2H3,(H2,14,16)(H,19,20)
Standard InChI Key: QTLOKVVOXFHGFQ-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania major 2877 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: 278.31 | Molecular Weight (Monoisotopic): 278.1379 | AlogP: 0.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.18 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 8.82 | CX LogP: 0.09 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -0.14 |
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):