| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4800634
Max Phase: Preclinical
Molecular Formula: C20H20N4O4S
Molecular Weight: 412.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1
Standard InChI: InChI=1S/C20H20N4O4S/c1-29(26,27)16-11-9-15(10-12-16)21-20(25)24-13-5-8-17(24)19-22-18(23-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-12,17H,5,8,13H2,1H3,(H,21,25)/t17-/m0/s1
Standard InChI Key: OCKAESJMEYHLNM-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 |
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Properties
| Molecular Weight: 412.47 | Molecular Weight (Monoisotopic): 412.1205 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -2.06 |
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):