ID: ALA492977
Chembl Id: CHEMBL492977
PubChem CID: 10497084
Max Phase: Preclinical
Molecular Formula: C21H20O4
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(OC)c2)c1
Standard InChI: InChI=1S/C21H20O4/c1-24-20-7-3-5-16(13-20)9-11-18(22)15-19(23)12-10-17-6-4-8-21(14-17)25-2/h3-15,22H,1-2H3/b11-9+,12-10+,18-15-
Standard InChI Key: PESKYAXDUKYINS-ZFULPTHRSA-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: 336.39 | Molecular Weight (Monoisotopic): 336.1362 | AlogP: 4.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.32 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: 0.55 |
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| 2. Leow PC, Bahety P, Boon CP, Lee CY, Tan KL, Yang T, Ee PL.. (2014) Functionalized curcumin analogs as potent modulators of the Wnt/β-catenin signaling pathway., 71 [PMID:24275249] [10.1016/j.ejmech.2013.10.073] |
| 3. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
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