| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA184128
Max Phase: Preclinical
Molecular Formula: C25H34N4O3
Molecular Weight: 438.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCO/N=C/c1cc(C)c(OCCCCCN2CCN(c3ccncc3)C2=O)c(C)c1
Standard InChI: InChI=1S/C25H34N4O3/c1-4-15-32-27-19-22-17-20(2)24(21(3)18-22)31-16-7-5-6-12-28-13-14-29(25(28)30)23-8-10-26-11-9-23/h8-11,17-19H,4-7,12-16H2,1-3H3/b27-19+
Standard InChI Key: VPXYYFIRQZFPCK-ZXVVBBHZSA-N
Associated Targets(Human)
Rhabdomyosarcoma cell 40 Activities
Associated Targets(non-human)
Enterovirus A71 1246 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: 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: 438.57 | Molecular Weight (Monoisotopic): 438.2631 | AlogP: 4.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 67.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.61 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -1.22 |
References
| 1. Chern JH, Lee CC, Chang CS, Lee YC, Tai CL, Lin YT, Shia KS, Lee CY, Shih SR.. (2004) Synthesis and antienteroviral activity of a series of novel, oxime ether-containing pyridyl imidazolidinones., 14 (20): [PMID:15380197] [10.1016/j.bmcl.2004.07.084] |
Source
Source(1):