ID: ALA1093406
Chembl Id: CHEMBL1093406
PubChem CID: 23625461
Max Phase: Preclinical
Molecular Formula: C28H26O6
Molecular Weight: 458.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c2)cc1OC
Standard InChI: InChI=1S/C28H26O6/c1-31-25-14-10-19(16-27(25)33-3)8-12-23(29)21-6-5-7-22(18-21)24(30)13-9-20-11-15-26(32-2)28(17-20)34-4/h5-18H,1-4H3/b12-8+,13-9+
Standard InChI Key: DBECJLKRPJOGNU-QHKWOANTSA-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: 458.51 | Molecular Weight (Monoisotopic): 458.1729 | AlogP: 5.51 | #Rotatable Bonds: 10 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -0.04 |
| 1. Reinke AA, Seh HY, Gestwicki JE.. (2009) A chemical screening approach reveals that indole fluorescence is quenched by pre-fibrillar but not fibrillar amyloid-beta., 19 (17): [PMID:19640715] [10.1016/j.bmcl.2009.07.082] |
| 2. Cai CY, Rao L, Rao Y, Guo JX, Xiao ZZ, Cao JY, Huang ZS, Wang B.. (2017) Analogues of xanthones--Chalcones and bis-chalcones as α-glucosidase inhibitors and anti-diabetes candidates., 130 [PMID:28242551] [10.1016/j.ejmech.2017.02.007] |
| 3. Khwaja S, Fatima K, Hasanain M, Behera C, Kour A, Singh A, Luqman S, Sarkar J, Chanda D, Shanker K, Gupta AK, Mondhe DM, Negi AS.. (2018) Antiproliferative efficacy of curcumin mimics through microtubule destabilization., 151 [PMID:29605808] [10.1016/j.ejmech.2018.03.063] |
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