| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266173
Max Phase: Preclinical
Molecular Formula: C18H18Cl2N6O
Molecular Weight: 405.29
Associated Items:
Representations
Canonical SMILES: Cc1cc2nncn2nc1N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
Standard InChI: InChI=1S/C18H18Cl2N6O/c1-12-8-16-22-21-11-26(16)23-18(12)25-6-4-24(5-7-25)17(27)10-13-2-3-14(19)15(20)9-13/h2-3,8-9,11H,4-7,10H2,1H3
Standard InChI Key: JASBHEDQOXTSHD-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: 405.29 | Molecular Weight (Monoisotopic): 404.0919 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.48 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.99 |
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):