| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787668
Max Phase: Preclinical
Molecular Formula: C20H17ClN4O4
Molecular Weight: 412.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
Standard InChI: InChI=1S/C20H17ClN4O4/c21-14-1-4-16-17(13-14)22-8-7-18(16)23-9-11-24(12-10-23)19(26)5-2-15-3-6-20(29-15)25(27)28/h1-8,13H,9-12H2/b5-2+
Standard InChI Key: JUNWPMMWLSGQFU-GORDUTHDSA-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: 412.83 | Molecular Weight (Monoisotopic): 412.0938 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.18 | CX LogP: 3.37 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.46 |
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):