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ID: ALA4798642
Max Phase: Preclinical
Molecular Formula: C19H17ClN4O2
Molecular Weight: 368.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)N1CCC[C@H]1c1nc(-c2ccccc2)no1
Standard InChI: InChI=1S/C19H17ClN4O2/c20-14-9-4-5-10-15(14)21-19(25)24-12-6-11-16(24)18-22-17(23-26-18)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,21,25)/t16-/m0/s1
Standard InChI Key: KGSRMCJKTDAFEV-INIZCTEOSA-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 |
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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: 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: 12.01 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.14 |
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):