| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281558
Max Phase: Preclinical
Molecular Formula: C24H20Cl2N6O2S
Molecular Weight: 527.44
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2s1)c1ccncc1
Standard InChI: InChI=1S/C24H20Cl2N6O2S/c25-17-2-1-15(13-18(17)26)14-21(33)32-11-9-31(10-12-32)20-4-3-19-22(28-20)29-24(35-19)30-23(34)16-5-7-27-8-6-16/h1-8,13H,9-12,14H2,(H,28,29,30,34)
Standard InChI Key: KMUAZDRWOYMNLV-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: 527.44 | Molecular Weight (Monoisotopic): 526.0746 | AlogP: 4.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.02 | CX Basic pKa: 2.29 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -2.01 |
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):