| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204247
Max Phase: Preclinical
Molecular Formula: C19H26N4OS
Molecular Weight: 358.51
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3
Standard InChI: InChI=1S/C19H26N4OS/c1-11(2)9-22-16(24)15-13-7-6-12(19(3,4)5)8-14(13)25-17(15)23-10-20-21-18(22)23/h10-12H,6-9H2,1-5H3
Standard InChI Key: JEDZABSECDCQEC-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: | 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 |
|---|
Properties
| Molecular Weight: 358.51 | Molecular Weight (Monoisotopic): 358.1827 | AlogP: 3.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.70 |
References
| 1. Kumar Biswas B, Soo Shin J, Malpani YR, Hwang D, Jung E, Bong Han S, Vishakantegowda AG, Jung YS.. (2022) Enteroviral replication inhibition by N-Alkyl triazolopyrimidinone derivatives through a non-capsid binding mode., 64 [PMID:35292344] [10.1016/j.bmcl.2022.128673] |
Source
Source(1):