| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798688
Max Phase: Preclinical
Molecular Formula: C20H29N7O5S
Molecular Weight: 479.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(Cc2cn(CCCCCC(=O)Nc3ncc([N+](=O)[O-])s3)nn2)CC1
Standard InChI: InChI=1S/C20H29N7O5S/c1-2-32-19(29)15-7-10-25(11-8-15)13-16-14-26(24-23-16)9-5-3-4-6-17(28)22-20-21-12-18(33-20)27(30)31/h12,14-15H,2-11,13H2,1H3,(H,21,22,28)
Standard InChI Key: YMHNRQUYLVSBOP-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: 479.56 | Molecular Weight (Monoisotopic): 479.1951 | AlogP: 2.62 | #Rotatable Bonds: 12 |
| Polar Surface Area: 145.38 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 6.03 | CX LogP: 2.26 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.21 | 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):