| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348587
Max Phase: Preclinical
Molecular Formula: C23H26Cl2N2O6S
Molecular Weight: 529.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
Standard InChI: InChI=1S/C23H26Cl2N2O6S/c1-31-21-7-6-18(13-22(21)32-2)33-9-8-26-14-17-4-3-5-20(23(26)28)27(17)34(29,30)19-11-15(24)10-16(25)12-19/h6-7,10-13,17,20H,3-5,8-9,14H2,1-2H3
Standard InChI Key: LIXIEDIWENPAEO-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: 529.44 | Molecular Weight (Monoisotopic): 528.0889 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -0.85 |
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):