ID: ALA2285948
Max Phase: Preclinical
Molecular Formula: C12H12Cl2O2
Molecular Weight: 259.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C12H12Cl2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)8-11(9)14/h3-6,8H,2,7H2,1H3/b6-4+
Standard InChI Key: RSERJBPIFHFLKS-GQCTYLIASA-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: 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 |
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| Molecular Weight: 259.13 | Molecular Weight (Monoisotopic): 258.0214 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: -0.72 |
| 1. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S. (2000) Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides, 25 (3): [10.1584/jpestics.25.263] |
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