ID: ALA2285947
Max Phase: Preclinical
Molecular Formula: C11H10Cl2O2
Molecular Weight: 245.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C11H10Cl2O2/c1-2-15-11(14)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3/b6-4+
Standard InChI Key: LNURJQJBCBYMGG-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: 245.10 | Molecular Weight (Monoisotopic): 244.0058 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| 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: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -0.81 |
| 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] |
| 2. Bezerra França S, Carine Barros de Lima L, Rychard da Silva Cunha C, Santos Anunciação D, Ferreira da Silva-Júnior E, Ester de Sá Barreto Barros M, José da Paz Lima D.. (2021) Larvicidal activity and in silico studies of cinnamic acid derivatives against Aedes aegypti (Diptera: Culicidae)., 44 [PMID:34225166] [10.1016/j.bmc.2021.116299] |
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