| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218304
Max Phase: Preclinical
Molecular Formula: C38H37ClO14
Molecular Weight: 753.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(C)C(=O)C=C(C)C1(O)C(=O)Oc1c(C)c(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(OC)c(C(=O)O)c(C)c3C)c(O)c2C)c(O)c1Cl
Standard InChI: InChI=1S/C38H37ClO14/c1-14-11-23(21(8)30(41)26(14)35(45)52-24-13-25(49-9)27(34(43)44)17(4)16(24)3)51-36(46)28-18(5)19(6)32(29(39)31(28)42)53-37(47)38(48)15(2)12-22(40)20(7)33(38)50-10/h11-13,41-42,48H,1-10H3,(H,43,44)
Standard InChI Key: AFEAZMLLVJMACB-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-6-phosphate translocase 25 Activities
Molecule Features
| Natural Product: Yes | 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: 753.15 | Molecular Weight (Monoisotopic): 752.1872 | AlogP: 5.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 212.42 | Molecular Species: ACID | HBA: 13 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: 9.20 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 53 | QED Weighted: 0.15 | Np Likeness Score: 0.89 |
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):