| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785379
Max Phase: Preclinical
Molecular Formula: C13H18N8O4S
Molecular Weight: 382.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)NCc1cn(CCCCCC(=O)Nc2ncc([N+](=O)[O-])s2)nn1
Standard InChI: InChI=1S/C13H18N8O4S/c14-12(23)15-6-9-8-20(19-18-9)5-3-1-2-4-10(22)17-13-16-7-11(26-13)21(24)25/h7-8H,1-6H2,(H3,14,15,23)(H,16,17,22)
Standard InChI Key: QTMHNSBTRXIQTI-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: 382.41 | Molecular Weight (Monoisotopic): 382.1172 | AlogP: 1.01 | #Rotatable Bonds: 10 |
| Polar Surface Area: 170.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 0.00 | CX LogP: 0.49 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: -2.46 |
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):