| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218302
Max Phase: Preclinical
Molecular Formula: C26H27ClO8
Molecular Weight: 502.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C@@H]2c2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H27ClO8/c27-18-6-4-16(5-7-18)20-11-17(20)14-34-26(25(32)33)12-21(29)24(31)22(13-26)35-23(30)10-3-15-1-8-19(28)9-2-15/h1-10,17,20-22,24,28-29,31H,11-14H2,(H,32,33)/b10-3+/t17-,20+,21+,22+,24+,26-/m0/s1
Standard InChI Key: GXYXOQNLWDVZCK-UCIPEFGISA-N
Associated Targets(Human)
Glucose-6-phosphate translocase 25 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 502.95 | Molecular Weight (Monoisotopic): 502.1394 | AlogP: 3.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.54 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: 1.45 |
References
| 1. Charkoudian LK, Farrell BP, Khosla C. (2012) Natural product inhibitors of glucose-6-phosphate translocase, 3 (8): [10.1039/C2MD20008B] |
Source
Source(1):