| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796806
Max Phase: Preclinical
Molecular Formula: C18H19N7O6S
Molecular Weight: 461.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCn1cc(COc2ccccc2[N+](=O)[O-])nn1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C18H19N7O6S/c26-16(20-18-19-10-17(32-18)25(29)30)8-2-1-5-9-23-11-13(21-22-23)12-31-15-7-4-3-6-14(15)24(27)28/h3-4,6-7,10-11H,1-2,5,8-9,12H2,(H,19,20,26)
Standard InChI Key: CCTOMLFIRPONAX-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: 461.46 | Molecular Weight (Monoisotopic): 461.1118 | AlogP: 3.33 | #Rotatable Bonds: 12 |
| Polar Surface Area: 168.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.64 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -2.17 |
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):