| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA394076
Max Phase: Preclinical
Molecular Formula: C22H26O5
Molecular Weight: 370.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1cccc(O)c1C(=O)O)c1c(O)cccc1C(CCCCC)OC
Standard InChI: InChI=1S/C22H26O5/c1-4-5-6-13-19(27-3)16-10-8-11-17(23)20(16)14(2)15-9-7-12-18(24)21(15)22(25)26/h7-12,19,23-24H,2,4-6,13H2,1,3H3,(H,25,26)
Standard InChI Key: UVSNEQITOWUQSW-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: 370.45 | Molecular Weight (Monoisotopic): 370.1780 | AlogP: 5.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.39 | CX Basic pKa: | CX LogP: 5.99 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: 0.64 |
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):