| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348590
Max Phase: Preclinical
Molecular Formula: C24H27N3O6S2
Molecular Weight: 517.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC
Standard InChI: InChI=1S/C24H27N3O6S2/c1-31-21-9-6-17(12-22(21)32-2)33-11-10-26-14-16-4-3-5-20(24(26)28)27(16)35(29,30)18-7-8-19-23(13-18)34-15-25-19/h6-9,12-13,15-16,20H,3-5,10-11,14H2,1-2H3
Standard InChI Key: SKHXTJALGUZKRW-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: 517.63 | Molecular Weight (Monoisotopic): 517.1341 | AlogP: 3.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.27 | Molecular Species: NEUTRAL | HBA: 8 | 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: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.15 |
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):