| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270295
Max Phase: Preclinical
Molecular Formula: C17H15Cl2F3N4O
Molecular Weight: 419.23
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
Standard InChI: InChI=1S/C17H15Cl2F3N4O/c18-12-2-1-11(9-13(12)19)10-15(27)25-5-7-26(8-6-25)16-23-4-3-14(24-16)17(20,21)22/h1-4,9H,5-8,10H2
Standard InChI Key: MZYZGAVYHSJMEF-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: 419.23 | Molecular Weight (Monoisotopic): 418.0575 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.90 |
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):