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ID: ALA1099213
Max Phase: Preclinical
Molecular Formula: C16H14Cl2O4
Molecular Weight: 341.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1c(OC)cc(=O)oc1/C=C/c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C16H14Cl2O4/c1-20-9-11-14(22-16(19)8-15(11)21-2)7-6-10-12(17)4-3-5-13(10)18/h3-8H,9H2,1-2H3/b7-6+
Standard InChI Key: OJAQHGSUGFPQST-VOTSOKGWSA-N
Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 214 Activities
PC-12 7051 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 Activities
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RAC-alpha serine/threonine-protein kinase 25 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 341.19 | Molecular Weight (Monoisotopic): 340.0269 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.02 |
References
| 1. Tanaka A, Hamada N, Fujita Y, Itoh T, Nozawa Y, Iinuma M, Ito M.. (2010) A novel kavalactone derivative protects against H2O2-induced PC12 cell death via Nrf2/ARE activation., 18 (9): [PMID:20371185] [10.1016/j.bmc.2010.03.034] |
Source
Source(1):