| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435810
Max Phase: Preclinical
Molecular Formula: C15H15N3O2S
Molecular Weight: 301.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCc2scnc2C)ccc1-c1cnco1
Standard InChI: InChI=1S/C15H15N3O2S/c1-10-15(21-9-18-10)7-17-11-3-4-12(13(5-11)19-2)14-6-16-8-20-14/h3-6,8-9,17H,7H2,1-2H3
Standard InChI Key: PCNPTKVAXUYILC-UHFFFAOYSA-N
Associated Targets(non-human)
Coxsackievirus B6 58 Activities
Coxsackievirus B3 1096 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 301.37 | Molecular Weight (Monoisotopic): 301.0885 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.61 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.46 |
References
| 1. Zhong ZJ, Zhang DJ, Peng ZG, Li YH, Shan GZ, Zuo LM, Wu LT, Li SY, Gao RM, Li ZR.. (2013) Synthesis and antiviral activity of a novel class of (5-oxazolyl)phenyl amines., 69 [PMID:23999140] [10.1016/j.ejmech.2013.07.053] |
Source
Source(1):