| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4211703
Max Phase: Preclinical
Molecular Formula: C17H16N4O4
Molecular Weight: 340.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2cccc(-c3noc(COC)n3)c2)ccn1
Standard InChI: InChI=1S/C17H16N4O4/c1-18-17(22)14-9-13(6-7-19-14)24-12-5-3-4-11(8-12)16-20-15(10-23-2)25-21-16/h3-9H,10H2,1-2H3,(H,18,22)
Standard InChI Key: DTGIXLIIXXQDOQ-UHFFFAOYSA-N
Associated Targets(Human)
H1-HeLa 123 Activities
Associated Targets(non-human)
rhinovirus B14 1052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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rhinovirus A21 119 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: Small molecule | 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: 340.34 | Molecular Weight (Monoisotopic): 340.1172 | AlogP: 2.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 3.03 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.66 |
References
| 1. Kim J, Shin JS, Ahn S, Han SB, Jung YS.. (2018) 3-Aryl-1,2,4-oxadiazole Derivatives Active Against Human Rhinovirus., 9 (7): [PMID:30034598] [10.1021/acsmedchemlett.8b00134] |
Source
Source(1):