| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA391290
Max Phase: Preclinical
Molecular Formula: C27H16O6
Molecular Weight: 436.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc(O)c2C(=O)c2c1cc(O)c1c2CC(c2cccc3ccccc23)OC1=O
Standard InChI: InChI=1S/C27H16O6/c28-19-10-4-9-16-23(19)26(31)22-17-12-21(15-8-3-6-13-5-1-2-7-14(13)15)33-27(32)24(17)20(29)11-18(22)25(16)30/h1-11,21,28-29H,12H2
Standard InChI Key: YQLQTCGKVVUNGD-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: 436.42 | Molecular Weight (Monoisotopic): 436.0947 | AlogP: 4.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 100.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: | CX LogP: 6.23 | CX LogD: 5.92 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: 1.27 |
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):