| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795754
Max Phase: Preclinical
Molecular Formula: C21H23N5O4S
Molecular Weight: 441.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1
Standard InChI: InChI=1S/C21H23N5O4S/c1-25(2)31(28,29)17-12-10-16(11-13-17)22-21(27)26-14-6-9-18(26)20-23-19(24-30-20)15-7-4-3-5-8-15/h3-5,7-8,10-13,18H,6,9,14H2,1-2H3,(H,22,27)/t18-/m0/s1
Standard InChI Key: SRBHKBOKOKVAST-SFHVURJKSA-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 |
|---|
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: 441.51 | Molecular Weight (Monoisotopic): 441.1471 | AlogP: 3.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -2.21 |
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):