| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348589
Max Phase: Preclinical
Molecular Formula: C23H26N2O7S2
Molecular Weight: 506.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC
Standard InChI: InChI=1S/C23H26N2O7S2/c1-29-20-9-6-16(13-21(20)30-2)31-11-12-32-23(26)19-5-3-4-10-25(19)34(27,28)17-7-8-18-22(14-17)33-15-24-18/h6-9,13-15,19H,3-5,10-12H2,1-2H3
Standard InChI Key: WMMCUKFDSUJWAI-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: 506.60 | Molecular Weight (Monoisotopic): 506.1181 | AlogP: 3.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.26 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.67 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.56 |
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):