| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348610
Max Phase: Preclinical
Molecular Formula: C28H34N2O9
Molecular Weight: 542.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCN2CC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C28H34N2O9/c1-34-21-10-9-19(15-22(21)35-2)39-12-11-29-16-18-7-6-8-20(27(29)32)30(18)28(33)25(31)17-13-23(36-3)26(38-5)24(14-17)37-4/h9-10,13-15,18,20H,6-8,11-12,16H2,1-5H3
Standard InChI Key: PLKKCLVMJKZZQP-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: 542.59 | Molecular Weight (Monoisotopic): 542.2264 | AlogP: 2.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -0.31 |
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):