| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218305
Max Phase: Preclinical
Molecular Formula: C36H36O11
Molecular Weight: 644.67
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)cc3)OC2=O)C(O)(C(C)=O)C(O)C1=O
Standard InChI: InChI=1S/C36H36O11/c1-5-6-18(2)13-19(3)7-10-23(39)15-26-31(36(46,20(4)37)34(44)32(26)42)25-17-28(41)27(40)16-24(25)30-33(43)29(47-35(30)45)14-21-8-11-22(38)12-9-21/h7-14,16-18,34,38,40-41,43-44,46H,5-6,15H2,1-4H3/b10-7+,19-13+,29-14-
Standard InChI Key: REIDNMHXVPGRKM-DFXWVRPXSA-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: 644.67 | Molecular Weight (Monoisotopic): 644.2258 | AlogP: 4.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 198.89 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.46 | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: 1.47 |
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):