ID: ALA486870
Chembl Id: CHEMBL486870
PubChem CID: 44562535
Max Phase: Preclinical
Molecular Formula: C21H20O4
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)ccc1O
Standard InChI: InChI=1S/C21H20O4/c1-25-20-13-15(7-10-19(20)23)12-17-4-2-3-16(21(17)24)11-14-5-8-18(22)9-6-14/h5-13,22-23H,2-4H2,1H3/b16-11+,17-12+
Standard InChI Key: KKJWBHNEOMWQAP-MAEUFBSDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 336.39 | Molecular Weight (Monoisotopic): 336.1362 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.89 | CX Basic pKa: ┄ | CX LogP: 4.83 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 0.26 |
| 1. Qiu X, Liu Z, Shao WY, Liu X, Jing DP, Yu YJ, An LK, Huang SL, Bu XZ, Huang ZS, Gu LQ.. (2008) Synthesis and evaluation of curcumin analogues as potential thioredoxin reductase inhibitors., 16 (17): [PMID:18678491] [10.1016/j.bmc.2008.07.054] |
| 2. Dong L, Zheng S, Zhang Y, Jiang X, Wu J, Zhang X, Shan X, Liang D, Ying S, Feng J, Liang G. (2015) Design, synthesis, and evaluation of semi-conservative mono-carbonyl analogs of curcumin as anti-inflammatory agents against lipopolysaccharide-induced acute lung injury, 6 (8): [10.1039/C5MD00113G] |
| 3. Mohd Aluwi MF, Rullah K, Yamin BM, Leong SW, Abdul Bahari MN, Lim SJ, Mohd Faudzi SM, Jalil J, Abas F, Mohd Fauzi N, Ismail NH, Jantan I, Lam KW.. (2016) Synthesis of unsymmetrical monocarbonyl curcumin analogues with potent inhibition on prostaglandin E2 production in LPS-induced murine and human macrophages cell lines., 26 (10): [PMID:27040659] [10.1016/j.bmcl.2016.03.092] |
Source(1):
