| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA237508
Max Phase: Preclinical
Molecular Formula: C28H18O6
Molecular Weight: 450.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(/C=C/c3cccc4ccccc34)c1C(=O)O)C(=O)c1c(O)cccc1C2=O
Standard InChI: InChI=1S/C28H18O6/c1-34-22-14-20-23(27(31)24-19(26(20)30)10-5-11-21(24)29)18(25(22)28(32)33)13-12-16-8-4-7-15-6-2-3-9-17(15)16/h2-14,29H,1H3,(H,32,33)/b13-12+
Standard InChI Key: HGJMWHDNSRAYOQ-OUKQBFOZSA-N
Associated Targets(Human)
Glucose-6-phosphate translocase 25 Activities
Associated Targets(non-human)
Hepatocyte 2621 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 450.45 | Molecular Weight (Monoisotopic): 450.1103 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.00 | CX Basic pKa: | CX LogP: 6.09 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: 0.69 |
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):