| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348603
Max Phase: Preclinical
Molecular Formula: C35H42Cl2N2O9S
Molecular Weight: 737.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
Standard InChI: InChI=1S/C35H42Cl2N2O9S/c1-44-32-12-10-24(20-33(32)45-2)9-11-31(25-6-5-7-26(21-25)47-19-16-38-14-17-46-18-15-38)48-35(41)30-8-3-4-13-39(30)49(42,43)27-22-28(36)34(40)29(37)23-27/h5-7,10,12,20-23,30-31,40H,3-4,8-9,11,13-19H2,1-2H3/t30?,31-/m1/s1
Standard InChI Key: TVGYPBVOGSTTOF-NLIBRCFJSA-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: 737.70 | Molecular Weight (Monoisotopic): 736.1988 | AlogP: 5.89 | #Rotatable Bonds: 14 |
| Polar Surface Area: 124.07 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.37 | CX Basic pKa: 6.66 | CX LogP: 5.08 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.20 | Np Likeness Score: -0.88 |
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):