| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268645
Max Phase: Preclinical
Molecular Formula: C21H21Cl2N5O3
Molecular Weight: 462.34
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cn2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2n1
Standard InChI: InChI=1S/C21H21Cl2N5O3/c1-2-31-21(30)17-13-28-18(24-17)5-6-19(25-28)26-7-9-27(10-8-26)20(29)12-14-3-4-15(22)16(23)11-14/h3-6,11,13H,2,7-10,12H2,1H3
Standard InChI Key: FJJRFGNZVOWIDK-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: 462.34 | Molecular Weight (Monoisotopic): 461.1021 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.62 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -2.02 |
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):