| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA236656
Max Phase: Preclinical
Molecular Formula: C23H16O6S
Molecular Weight: 420.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(CSc3ccccc3)c1C(=O)O)C(=O)c1c(O)cccc1C2=O
Standard InChI: InChI=1S/C23H16O6S/c1-29-17-10-14-18(22(26)19-13(21(14)25)8-5-9-16(19)24)15(20(17)23(27)28)11-30-12-6-3-2-4-7-12/h2-10,24H,11H2,1H3,(H,27,28)
Standard InChI Key: UFGJHXTXPWQSKH-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: 420.44 | Molecular Weight (Monoisotopic): 420.0668 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.00 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: 0.50 |
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):