| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348609
Max Phase: Preclinical
Molecular Formula: C27H33NO10
Molecular Weight: 531.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C27H33NO10/c1-32-20-10-9-18(16-21(20)33-2)37-12-13-38-27(31)19-8-6-7-11-28(19)26(30)24(29)17-14-22(34-3)25(36-5)23(15-17)35-4/h9-10,14-16,19H,6-8,11-13H2,1-5H3
Standard InChI Key: PIGKGBJUEHXUGE-UHFFFAOYSA-N
Associated Targets(Human)
Peptidyl-prolyl cis-trans isomerase FKBP5 259 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: 531.56 | Molecular Weight (Monoisotopic): 531.2104 | AlogP: 2.92 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.47 |
References
| 1. Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F.. (2013) Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control., 56 (10): [PMID:23647266] [10.1021/jm400087k] |
Source
Source(1):