| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205479
Max Phase: Preclinical
Molecular Formula: C25H26ClN3OS
Molecular Weight: 452.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
Standard InChI: InChI=1S/C25H26ClN3OS/c26-22-8-4-20(5-9-22)21-6-10-24(11-7-21)30-19-3-1-2-16-28-17-18-29(25(28)31)23-12-14-27-15-13-23/h4-15H,1-3,16-19H2
Standard InChI Key: ZOOMWNRJDACIOK-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 22 Activities
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: 452.02 | Molecular Weight (Monoisotopic): 451.1485 | AlogP: 6.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 28.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.84 | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.25 |
References
| 1. Li P, Yu J, Hao F, He H, Shi X, Hu J, Wang L, Du C, Zhang X, Sun Y, Lin F, Gu Z, Xu D, Chen X, Shen L, Hu G, Li J, Chen S, Xiao W, Wang Z, Guo Q, Chang X, Tian X, Lin T.. (2017) Discovery of Potent EV71 Capsid Inhibitors for Treatment of HFMD., 8 (8): [PMID:28835799] [10.1021/acsmedchemlett.7b00188] |
Source
Source(1):