| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789440
Max Phase: Preclinical
Molecular Formula: C14H18N6O3S
Molecular Weight: 350.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCn1cc(C2CC2)nn1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C14H18N6O3S/c21-12(16-14-15-8-13(24-14)20(22)23)4-2-1-3-7-19-9-11(17-18-19)10-5-6-10/h8-10H,1-7H2,(H,15,16,21)
Standard InChI Key: OHMAOGZRPJDSIJ-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: 350.40 | Molecular Weight (Monoisotopic): 350.1161 | AlogP: 2.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 0.43 | CX LogP: 2.71 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -2.25 |
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):