| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280169
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N6O
Molecular Weight: 391.26
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cn3ccnc3cn2)CC1
Standard InChI: InChI=1S/C17H16Cl2N6O/c18-13-2-1-12(9-14(13)19)22-17(26)24-7-5-23(6-8-24)16-11-25-4-3-20-15(25)10-21-16/h1-4,9-11H,5-8H2,(H,22,26)
Standard InChI Key: HCTOHTKCVUZQPD-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: 391.26 | Molecular Weight (Monoisotopic): 390.0763 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 4.39 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -2.48 |
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):