| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218306
Max Phase: Preclinical
Molecular Formula: C36H36O12
Molecular Weight: 660.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=C(O)/C(=C/c3ccc(O)c(O)c3)OC2=O)C(O)(C(C)=O)C(O)C1=O
Standard InChI: InChI=1S/C36H36O12/c1-5-6-17(2)11-18(3)7-9-21(38)14-24-31(36(47,19(4)37)34(45)32(24)43)23-16-28(42)27(41)15-22(23)30-33(44)29(48-35(30)46)13-20-8-10-25(39)26(40)12-20/h7-13,15-17,34,39-42,44-45,47H,5-6,14H2,1-4H3/b9-7+,18-11+,29-13-
Standard InChI Key: IYLQKXFWHDZTBL-PYABQPSFSA-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: 660.67 | Molecular Weight (Monoisotopic): 660.2207 | AlogP: 4.29 | #Rotatable Bonds: 11 |
| Polar Surface Area: 219.12 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.38 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: 1.46 |
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):