| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799747
Max Phase: Preclinical
Molecular Formula: C20H25N7O3S
Molecular Weight: 443.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)Cc1cn(CCCCCC(=O)Nc2ncc([N+](=O)[O-])s2)nn1
Standard InChI: InChI=1S/C20H25N7O3S/c1-25(13-16-8-4-2-5-9-16)14-17-15-26(24-23-17)11-7-3-6-10-18(28)22-20-21-12-19(31-20)27(29)30/h2,4-5,8-9,12,15H,3,6-7,10-11,13-14H2,1H3,(H,21,22,28)
Standard InChI Key: YXFQEYAZNHYHRX-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: 443.53 | Molecular Weight (Monoisotopic): 443.1740 | AlogP: 3.47 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.08 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 6.36 | CX LogP: 3.36 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -2.29 |
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):