ID: ALA5170343
Chembl Id: CHEMBL5170343
PubChem CID: 71503226
Max Phase: Preclinical
Molecular Formula: C13H18O4
Molecular Weight: 238.28
Associated Items:
Canonical SMILES: O=C(O)/C=C/C#CCCCCCCCC(=O)O
Standard InChI: InChI=1S/C13H18O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h9,11H,1-4,6,8,10H2,(H,14,15)(H,16,17)/b11-9+
Standard InChI Key: UXNRQWGDQOCUDJ-PKNBQFBNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 238.28 | Molecular Weight (Monoisotopic): 238.1205 | AlogP: 2.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: -2.49 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.39 | Np Likeness Score: 1.57 |
| 1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD.. (2021) Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors., 224 [PMID:34274831] [10.1016/j.ejmech.2021.113698] |
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