ID: ALA2285946
Max Phase: Preclinical
Molecular Formula: C10H8Cl2O2
Molecular Weight: 231.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C10H8Cl2O2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,1H3/b5-3+
Standard InChI Key: RVBQSTISRBKZTG-HWKANZROSA-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: 231.08 | Molecular Weight (Monoisotopic): 229.9901 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| 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: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: -0.61 |
| 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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