| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791389
Max Phase: Preclinical
Molecular Formula: C17H21N9O5S
Molecular Weight: 463.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc([N+](=O)[O-])cn1CCc1cn(CCCCCC(=O)Nc2ncc([N+](=O)[O-])s2)nn1
Standard InChI: InChI=1S/C17H21N9O5S/c1-12-19-14(25(28)29)11-23(12)8-6-13-10-24(22-21-13)7-4-2-3-5-15(27)20-17-18-9-16(32-17)26(30)31/h9-11H,2-8H2,1H3,(H,18,20,27)
Standard InChI Key: WEFIIVFAVGKEJR-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: 463.48 | Molecular Weight (Monoisotopic): 463.1386 | AlogP: 2.50 | #Rotatable Bonds: 12 |
| Polar Surface Area: 176.80 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 1.76 | CX LogP: 2.60 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -2.24 |
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):