| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA396071
Max Phase: Preclinical
Molecular Formula: C21H20O6
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)CCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
Standard InChI: InChI=1S/C21H20O6/c1-3-10(2)7-8-11-16-13(9-15(23)18(11)21(26)27)19(24)12-5-4-6-14(22)17(12)20(16)25/h4-6,9-10,22-23H,3,7-8H2,1-2H3,(H,26,27)
Standard InChI Key: HEDHRNVPPGVLPS-UHFFFAOYSA-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: 368.39 | Molecular Weight (Monoisotopic): 368.1260 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.90 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.18 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: 1.42 |
References
| 1. Lee TS, Das A, Khosla C.. (2007) Structure-activity relationships of semisynthetic mumbaistatin analogs., 15 (15): [PMID:17524653] [10.1016/j.bmc.2007.05.019] |
Source
Source(1):