| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA427517
Max Phase: Preclinical
Molecular Formula: C23H30N4O3
Molecular Weight: 410.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO/N=C/c1ccc(OCCCCCCN2CCN(c3ccncc3)C2=O)cc1
Standard InChI: InChI=1S/C23H30N4O3/c1-2-30-25-19-20-7-9-22(10-8-20)29-18-6-4-3-5-15-26-16-17-27(23(26)28)21-11-13-24-14-12-21/h7-14,19H,2-6,15-18H2,1H3/b25-19+
Standard InChI Key: KMTKQJKXINXDNW-NCELDCMTSA-N
Associated Targets(Human)
Rhabdomyosarcoma cell 40 Activities
Associated Targets(non-human)
Enterovirus A71 1246 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 410.52 | Molecular Weight (Monoisotopic): 410.2318 | AlogP: 4.33 | #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: 4.55 | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -1.42 |
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):