| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4796910
Max Phase: Preclinical
Molecular Formula: C20H16ClN5O2
Molecular Weight: 393.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2noc([C@@H]3CCCN3C(=O)Nc3ccc(Cl)cc3)n2)c1
Standard InChI: InChI=1S/C20H16ClN5O2/c21-15-6-8-16(9-7-15)23-20(27)26-10-2-5-17(26)19-24-18(25-28-19)14-4-1-3-13(11-14)12-22/h1,3-4,6-9,11,17H,2,5,10H2,(H,23,27)/t17-/m0/s1
Standard InChI Key: AUCQMOMIVJRHLZ-KRWDZBQOSA-N
Associated Targets(Human)
MCF-10A 2462 Activities
Associated Targets(non-human)
Haemonchus contortus 724 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 393.83 | Molecular Weight (Monoisotopic): 393.0993 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -2.35 |
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):