ID: ALA3358798
Chembl Id: CHEMBL3358798
PubChem CID: 6067820
Max Phase: Preclinical
Molecular Formula: C19H16O4
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cccc(O)c1
Standard InChI: InChI=1S/C19H16O4/c20-16-5-1-3-14(11-16)7-9-18(22)13-19(23)10-8-15-4-2-6-17(21)12-15/h1-12,20-21H,13H2/b9-7+,10-8+
Standard InChI Key: ISAROGDXOCRUQJ-FIFLTTCUSA-N
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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: 308.33 | Molecular Weight (Monoisotopic): 308.1049 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 0.69 |
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| 2. Liu GY, Sun YZ, Zhou N, Du XM, Yang J, Guo SJ.. (2016) 3,3'-OH curcumin causes apoptosis in HepG2 cells through ROS-mediated pathway., 112 [PMID:26894841] [10.1016/j.ejmech.2016.02.019] |
| 3. Deck LM, Hunsaker LA, Vander Jagt TA, Whalen LJ, Royer RE, Vander Jagt DL.. (2018) Activation of anti-oxidant Nrf2 signaling by enone analogues of curcumin., 143 [PMID:29223100] [10.1016/j.ejmech.2017.11.048] |
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