| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268494
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N5O3
Molecular Weight: 434.28
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2n1
Standard InChI: InChI=1S/C19H17Cl2N5O3/c20-13-2-1-12(9-14(13)21)10-18(27)25-7-5-24(6-8-25)17-4-3-16-22-15(19(28)29)11-26(16)23-17/h1-4,9,11H,5-8,10H2,(H,28,29)
Standard InChI Key: FDPKYKYUXHHRQZ-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: 434.28 | Molecular Weight (Monoisotopic): 433.0708 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.04 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 1.47 | CX LogP: 3.24 | CX LogD: 0.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.92 |
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):