| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4215952
Max Phase: Preclinical
Molecular Formula: C21H20N4O3S
Molecular Weight: 408.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc3c(C)c(-c4noc(C(C)C)n4)sc3c2)ccn1
Standard InChI: InChI=1S/C21H20N4O3S/c1-11(2)21-24-19(25-28-21)18-12(3)15-6-5-13(10-17(15)29-18)27-14-7-8-23-16(9-14)20(26)22-4/h5-11H,1-4H3,(H,22,26)
Standard InChI Key: OFCQOJNWCUVGKM-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: 408.48 | Molecular Weight (Monoisotopic): 408.1256 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 7 | 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: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.42 |
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):