| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270122
Max Phase: Preclinical
Molecular Formula: C17H17Cl2N7O
Molecular Weight: 406.28
Associated Items:
Representations
Canonical SMILES: Cc1cc2nncn2nc1N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
Standard InChI: InChI=1S/C17H17Cl2N7O/c1-11-8-15-22-20-10-26(15)23-16(11)24-4-6-25(7-5-24)17(27)21-12-2-3-13(18)14(19)9-12/h2-3,8-10H,4-7H2,1H3,(H,21,27)
Standard InChI Key: NWUFJRSIHMCVHN-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: 406.28 | Molecular Weight (Monoisotopic): 405.0872 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 1.48 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -2.44 |
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):