| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269602
Max Phase: Preclinical
Molecular Formula: C26H22Cl2N4O2S
Molecular Weight: 525.46
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2cc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2s1)c1ccccc1
Standard InChI: InChI=1S/C26H22Cl2N4O2S/c27-20-8-6-17(14-21(20)28)15-24(33)32-12-10-31(11-13-32)19-7-9-23-22(16-19)29-26(35-23)30-25(34)18-4-2-1-3-5-18/h1-9,14,16H,10-13,15H2,(H,29,30,34)
Standard InChI Key: WSXZIPOOVMUAGC-UHFFFAOYSA-N
Associated Targets(non-human)
Cryptosporidium parvum 1150 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 525.46 | Molecular Weight (Monoisotopic): 524.0841 | AlogP: 5.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.82 | CX Basic pKa: 2.28 | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -2.03 |
References
| 1. Oboh E, Teixeira JE, Schubert TJ, Maribona AS, Denman BN, Patel R, Huston CD, Meyers MJ.. (2023) Structure-Activity relationships of replacements for the triazolopyridazine of Anti-Cryptosporidium lead SLU-2633., 86 [PMID:37148788] [10.1016/j.bmc.2023.117295] |
Source
Source(1):