| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793489
Max Phase: Preclinical
Molecular Formula: C21H18N6O4
Molecular Weight: 418.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(-c2cn(CCn3c([N+](=O)[O-])cnc3/C=C/c3ccco3)nn2)cc1
Standard InChI: InChI=1S/C21H18N6O4/c1-15(28)16-4-6-17(7-5-16)19-14-25(24-23-19)10-11-26-20(22-13-21(26)27(29)30)9-8-18-3-2-12-31-18/h2-9,12-14H,10-11H2,1H3/b9-8+
Standard InChI Key: PASKQGXQBYKSEI-CMDGGOBGSA-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: 418.41 | Molecular Weight (Monoisotopic): 418.1390 | AlogP: 3.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.88 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.05 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -1.59 |
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):