ID: ALA2447930
Chembl Id: CHEMBL2447930
Cas Number: 131-70-4
PubChem CID: 8575
Product Number: M123423
Max Phase: Preclinical
Molecular Formula: C12H14O4
Molecular Weight: 222.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
Standard InChI Key: YZBOVSFWWNVKRJ-UHFFFAOYSA-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: Yes | 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 |
| 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 |
|---|
| Molecular Weight: 222.24 | Molecular Weight (Monoisotopic): 222.0892 | AlogP: 2.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: -0.18 |
| 1. Unpublished dataset, |
| 2. PubChem BioAssay data set, |
| 3. da Silva-Júnior EF, Leoncini GO, Rodrigues ÉES, Aquino TM, Araújo-Júnior JX.. (2017) The medicinal chemistry of Chikungunya virus., 25 (16): [PMID:28689975] [10.1016/j.bmc.2017.06.049] |
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