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ID: ALA5172646
Max Phase: Preclinical
Molecular Formula: C16H20N4OS
Molecular Weight: 316.43
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3
Standard InChI: InChI=1S/C16H20N4OS/c1-16(2,3)9-5-6-10-11(7-9)22-14-12(10)13(21)19(4)15-18-17-8-20(14)15/h8-9H,5-7H2,1-4H3
Standard InChI Key: AZZJYDCCIOUUEY-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 316.43 | Molecular Weight (Monoisotopic): 316.1358 | AlogP: 2.79 | #Rotatable Bonds: 0 |
| 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: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.64 | 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] |
