| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790450
Max Phase: Preclinical
Molecular Formula: C14H15ClN4O4
Molecular Weight: 338.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H15ClN4O4/c1-9(8-18-10(2)16-7-13(18)19(21)22)23-14(20)17-12-5-3-11(15)4-6-12/h3-7,9H,8H2,1-2H3,(H,17,20)
Standard InChI Key: GQKZSQKCDFKKAF-UHFFFAOYSA-N
Associated Targets(non-human)
Giardia intestinalis 1290 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 338.75 | Molecular Weight (Monoisotopic): 338.0782 | AlogP: 3.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 3.27 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.62 |
References
| 1. Riches A,Hart CJS,Trenholme KR,Skinner-Adams TS. (2020) Anti-Giardia Drug Discovery: Current Status and Gut Feelings., 63 (22.0): [PMID:32869995] [10.1021/acs.jmedchem.0c00910] |
Source
Source(1):