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ID: ALA2235440
Max Phase: Preclinical
Molecular Formula: C25H28O4
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
Standard InChI: InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3
Standard InChI Key: QSCBHDIGHKHWKC-UHFFFAOYSA-N
Associated Targets(Human)
Hep 3B2 2332 Activities
HepG2 196354 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Alpha-glucosidase MAL62 106 Activities
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Molecule Features
| Natural Product: Yes | 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
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Properties
| Molecular Weight: 392.50 | Molecular Weight (Monoisotopic): 392.1988 | AlogP: 5.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.34 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 6.10 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: 2.73 |
References
| 1. Rastija V, Beslo D, Nikolic S. (2012) Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase, 21 (12): [10.1007/s00044-011-9938-0] |
| 2. Sun Q, Yao GD, Song XY, Qi XL, Xi YF, Li LZ, Huang XX, Song SJ.. (2017) Autophagy antagonizes apoptosis induced by flavan enantiomers from Daphne giraldii in hepatic carcinoma cells in vitro., 133 [PMID:28371676] [10.1016/j.ejmech.2017.03.072] |
Source
Source(1):