| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276893
Max Phase: Preclinical
Molecular Formula: C14H20N4O3
Molecular Weight: 292.34
Associated Items:
Representations
Canonical SMILES: CC(C)C(C(=O)O)N1C(N)=NNC1(C)c1ccccc1O
Standard InChI: InChI=1S/C14H20N4O3/c1-8(2)11(12(20)21)18-13(15)16-17-14(18,3)9-6-4-5-7-10(9)19/h4-8,11,17,19H,1-3H3,(H2,15,16)(H,20,21)
Standard InChI Key: QUJWNDLWSINKNB-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: 292.34 | Molecular Weight (Monoisotopic): 292.1535 | AlogP: 0.81 | #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: 3.34 | CX Basic pKa: 8.84 | CX LogP: 0.34 | CX LogD: 0.22 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: 0.18 |
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):