| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784861
Max Phase: Preclinical
Molecular Formula: C21H21N9O5S2
Molecular Weight: 543.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCn1cc(COc2ccccc2C(=O)Nc2nncs2)nn1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C21H21N9O5S2/c31-17(24-20-22-10-18(37-20)30(33)34)8-2-1-5-9-29-11-14(26-28-29)12-35-16-7-4-3-6-15(16)19(32)25-21-27-23-13-36-21/h3-4,6-7,10-11,13H,1-2,5,8-9,12H2,(H,22,24,31)(H,25,27,32)
Standard InChI Key: KGDLVJRDULZMRD-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: 543.59 | Molecular Weight (Monoisotopic): 543.1107 | AlogP: 3.52 | #Rotatable Bonds: 13 |
| Polar Surface Area: 179.95 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.54 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: -2.41 |
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):