| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4069452
Max Phase: Preclinical
Molecular Formula: C13H3Cl5N2O3
Molecular Weight: 412.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Standard InChI: InChI=1S/C13H3Cl5N2O3/c14-8-9(15)11(17)13(12(18)10(8)16)23-7-2-1-6(20(21)22)3-5(7)4-19/h1-3H
Standard InChI Key: VPJYGRSUVOGBHR-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: 412.44 | Molecular Weight (Monoisotopic): 409.8586 | AlogP: 6.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.29 | CX LogD: 6.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.25 | Np Likeness Score: -1.05 |
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):