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ID: ALA5179576
Max Phase: Preclinical
Molecular Formula: C16H18O5
Molecular Weight: 290.31
Associated Items:
Representations
Canonical SMILES: COc1cc(CCc2cc(O)c(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C16H18O5/c1-20-14-8-10(5-6-12(14)17)3-4-11-7-13(18)16(19)15(9-11)21-2/h5-9,17-19H,3-4H2,1-2H3
Standard InChI Key: DAQVNMKZMKBKOF-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H292 733 Activities
Associated Targets(non-human)
5'-AMP-activated protein kinase 31 Activities
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3T3-L1 3664 Activities
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RAC-alpha serine/threonine-protein kinase 147 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 290.31 | Molecular Weight (Monoisotopic): 290.1154 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 0.95 |
References
| 1. Khine HEE, Sungthong R, Sritularak B, Prompetchara E, Chaotham C.. (2022) Untapped Pharmaceutical Potential of 4,5,4'-Trihydroxy-3,3'-dimethoxybibenzyl for Regulating Obesity: A Cell-Based Study with a Focus on Terminal Differentiation in Adipogenesis., 85 (6.0): [PMID:35679136] [10.1021/acs.jnatprod.2c00213] |
| 2. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L.. (2020) Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species., 204 [PMID:32711292] [10.1016/j.ejmech.2020.112530] |
Source
Source(1):