| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2235441
Max Phase: Preclinical
Molecular Formula: C29H36O4
Molecular Weight: 448.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2c(cc1O)OC(c1cc(O)c(O)c(CC=C(C)C)c1C/C=C\C)CC2
Standard InChI: InChI=1S/C29H36O4/c1-7-9-10-20-21(13-11-18(3)4)28(32)25(31)16-22(20)26-14-12-19-15-23(29(5,6)8-2)24(30)17-27(19)33-26/h7-9,11,15-17,26,30-32H,2,10,12-14H2,1,3-6H3/b9-7-
Standard InChI Key: NLNQDTROZOOKGR-CLFYSBASSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL62 106 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: 448.60 | Molecular Weight (Monoisotopic): 448.2614 | AlogP: 6.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.92 | CX Basic pKa: | CX LogP: 8.07 | CX LogD: 8.06 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: 2.40 |
References
| 1. Rastija V, Beslo D, Nikolic S. (2012) Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase, 21 (12): [10.1007/s00044-011-9938-0] |
Source
Source(1):