| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4086499
Max Phase: Preclinical
Molecular Formula: C18H18N2O4
Molecular Weight: 326.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)c(C(C)(C)C)c1
Standard InChI: InChI=1S/C18H18N2O4/c1-18(2,3)15-10-14(23-4)6-8-17(15)24-16-7-5-13(20(21)22)9-12(16)11-19/h5-10H,1-4H3
Standard InChI Key: ZICSZNZJMNSILL-UHFFFAOYSA-N
Associated Targets(Human)
HEp-2 3859 Activities
Associated Targets(non-human)
Poliovirus 1 1274 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Coxsackievirus B1 166 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 |
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Properties
| Molecular Weight: 326.35 | Molecular Weight (Monoisotopic): 326.1267 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.19 |
References
| 1. Dobrikov GM, Slavchev I, Nikolova I, Stoyanova A, Nikolova N, Mukova L, Nikolova R, Shivachev B, Galabov AS.. (2017) Synthesis and anti-enterovirus activity of new analogues of MDL-860., 27 (19): [PMID:28870395] [10.1016/j.bmcl.2017.08.056] |
Source
Source(1):