| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4211277
Max Phase: Preclinical
Molecular Formula: C16H14N4O3
Molecular Weight: 310.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(-c3noc(C)n3)cc2)ccn1
Standard InChI: InChI=1S/C16H14N4O3/c1-10-19-15(20-23-10)11-3-5-12(6-4-11)22-13-7-8-18-14(9-13)16(21)17-2/h3-9H,1-2H3,(H,17,21)
Standard InChI Key: WBQQHLLDUILVHP-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 |
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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: 310.31 | Molecular Weight (Monoisotopic): 310.1066 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 3.02 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.56 |
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):