| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348602
Max Phase: Preclinical
Molecular Formula: C31H33Cl2NO9S
Molecular Weight: 666.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
Standard InChI: InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26?,27-/m1/s1
Standard InChI Key: AOMAGJKZRYWVSR-SSYAZFEXSA-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: 666.58 | Molecular Weight (Monoisotopic): 665.1253 | AlogP: 5.93 | #Rotatable Bonds: 13 |
| Polar Surface Area: 128.67 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: -0.78 |
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):