| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204841
Max Phase: Preclinical
Molecular Formula: C20H26N4OS
Molecular Weight: 370.52
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1CCc2c(sc3c2c(=O)n(C2CCCC2)c2nncn32)C1
Standard InChI: InChI=1S/C20H26N4OS/c1-20(2,3)12-8-9-14-15(10-12)26-18-16(14)17(25)24(13-6-4-5-7-13)19-22-21-11-23(18)19/h11-13H,4-10H2,1-3H3
Standard InChI Key: VUZCMDLJPKBRBB-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 |
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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: 370.52 | Molecular Weight (Monoisotopic): 370.1827 | AlogP: 4.37 | #Rotatable Bonds: 1 |
| 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: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.53 |
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):