| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180043
Max Phase: Preclinical
Molecular Formula: C21H30N4OS
Molecular Weight: 386.57
Associated Items:
Representations
Canonical SMILES: CCCCCCn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3
Standard InChI: InChI=1S/C21H30N4OS/c1-5-6-7-8-11-24-18(26)17-15-10-9-14(21(2,3)4)12-16(15)27-19(17)25-13-22-23-20(24)25/h13-14H,5-12H2,1-4H3
Standard InChI Key: HLQHXOAXVIYVBH-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: 386.57 | Molecular Weight (Monoisotopic): 386.2140 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| 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: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.55 |
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):