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ID: ALA3326488
Max Phase: Preclinical
Molecular Formula: C26H27NO4
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCn1cc(C(c2ccccc2)c2oc(CO)cc(=O)c2O)c2ccccc21
Standard InChI: InChI=1S/C26H27NO4/c1-2-3-9-14-27-16-21(20-12-7-8-13-22(20)27)24(18-10-5-4-6-11-18)26-25(30)23(29)15-19(17-28)31-26/h4-8,10-13,15-16,24,28,30H,2-3,9,14,17H2,1H3
Standard InChI Key: PCFQBFRDXBKKDC-UHFFFAOYSA-N
Associated Targets(non-human)
Solute carrier family 2, facilitated glucose transporter member 4 143 Activities
L6 7924 Activities
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Molecule Features
| 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 |
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: 417.51 | Molecular Weight (Monoisotopic): 417.1940 | AlogP: 5.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.36 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.12 |
References
| 1. Sharma DK, Pandey J, Tamrakar AK, Mukherjee D.. (2014) Synthesis of heteroaryl/aryl kojic acid conjugates as stimulators of glucose uptake by GLUT4 translocation., 85 [PMID:25129867] [10.1016/j.ejmech.2014.08.041] |
Source
Source(1):