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ID: ALA3326489
Max Phase: Preclinical
Molecular Formula: C28H23NO4
Molecular Weight: 437.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CO)oc(C(c2ccccc2)c2cn(Cc3ccccc3)c3ccccc23)c1O
Standard InChI: InChI=1S/C28H23NO4/c30-18-21-15-25(31)27(32)28(33-21)26(20-11-5-2-6-12-20)23-17-29(16-19-9-3-1-4-10-19)24-14-8-7-13-22(23)24/h1-15,17,26,30,32H,16,18H2
Standard InChI Key: QVXOWFJJQRBGLZ-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: 437.50 | Molecular Weight (Monoisotopic): 437.1627 | AlogP: 5.02 | #Rotatable Bonds: 6 |
| 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: 9.33 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.16 |
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):