| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785558
Max Phase: Preclinical
Molecular Formula: C19H17ClN4O2
Molecular Weight: 368.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)N1CCCC1c1nc(-c2ccccc2)no1
Standard InChI: InChI=1S/C19H17ClN4O2/c20-14-8-10-15(11-9-14)21-19(25)24-12-4-7-16(24)18-22-17(23-26-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,25)
Standard InChI Key: AXXUHIDVIKIKLD-UHFFFAOYSA-N
Associated Targets(non-human)
Haemonchus contortus 724 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 368.82 | Molecular Weight (Monoisotopic): 368.1040 | AlogP: 4.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.08 |
References
| 1. Ruan B,Zhang Y,Tadesse S,Preston S,Taki AC,Jabbar A,Hofmann A,Jiao Y,Garcia-Bustos J,Harjani J,Le TG,Varghese S,Teguh S,Xie Y,Odiba J,Hu M,Gasser RB,Baell J. (2020) Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus., 190 [PMID:32018095] [10.1016/j.ejmech.2020.112100] |
Source
Source(1):