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ID: ALA3326482
Max Phase: Preclinical
Molecular Formula: C25H19NO4
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CO)oc(C(c2ccc3ccccc3c2)c2c[nH]c3ccccc23)c1O
Standard InChI: InChI=1S/C25H19NO4/c27-14-18-12-22(28)24(29)25(30-18)23(20-13-26-21-8-4-3-7-19(20)21)17-10-9-15-5-1-2-6-16(15)11-17/h1-13,23,26-27,29H,14H2
Standard InChI Key: FPADFFFDWBYWKH-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: 397.43 | Molecular Weight (Monoisotopic): 397.1314 | AlogP: 4.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: 0.31 |
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):