| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2348607
Max Phase: Preclinical
Molecular Formula: C24H26Cl2N2O5S
Molecular Weight: 525.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C24H26Cl2N2O5S/c1-24-21-6-4-5-19(28(21)34(30,31)18-11-15(25)10-16(26)12-18)23(29)27(24)8-7-14-9-17(32-2)13-20(33-3)22(14)24/h9-13,19,21H,4-8H2,1-3H3/t19-,21?,24-/m0/s1
Standard InChI Key: DDKHWHFTKRTPDW-YZARGUDJSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
Peptidyl-prolyl cis-trans isomerase FKBP5 259 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 525.45 | Molecular Weight (Monoisotopic): 524.0939 | AlogP: 4.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -0.03 |
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):