| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271733
Max Phase: Preclinical
Molecular Formula: C20H21N5O3
Molecular Weight: 379.42
Associated Items:
Representations
Canonical SMILES: CC1(c2ccccc2O)NN=C(N)N1C(Cc1cc2ccccc2[nH]1)C(=O)O
Standard InChI: InChI=1S/C20H21N5O3/c1-20(14-7-3-5-9-17(14)26)24-23-19(21)25(20)16(18(27)28)11-13-10-12-6-2-4-8-15(12)22-13/h2-10,16,22,24,26H,11H2,1H3,(H2,21,23)(H,27,28)
Standard InChI Key: KZKFAPVXQGUPMA-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: 379.42 | Molecular Weight (Monoisotopic): 379.1644 | AlogP: 1.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.97 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 8.69 | CX LogP: 0.90 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 0.01 |
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):