| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA223020
Max Phase: Preclinical
Molecular Formula: C28H28N2O2S2
Molecular Weight: 488.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)CCc4ccccc4)cc3s2)c1C
Standard InChI: InChI=1S/C28H28N2O2S2/c1-17-14-18(2)27(20(4)31)19(3)23(17)16-33-28-30-24-12-11-22(15-25(24)34-28)29-26(32)13-10-21-8-6-5-7-9-21/h5-9,11-12,14-15H,10,13,16H2,1-4H3,(H,29,32)
Standard InChI Key: ORWIGVSPWXSHSJ-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 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: 488.68 | Molecular Weight (Monoisotopic): 488.1592 | AlogP: 7.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 1.11 | CX LogP: 7.66 | CX LogD: 7.66 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -1.54 |
References
| 1. Kaiser D, Terfloth L, Kopp S, Schulz J, de Laet R, Chiba P, Ecker GF, Gasteiger J.. (2007) Self-organizing maps for identification of new inhibitors of P-glycoprotein., 50 (7): [PMID:17352460] [10.1021/jm060604z] |
| 2. Ecker GF and Chiba P. Structure-activity data for a series of P-glycoprotein inhibitors (Supplementary Data to CHEMBL1142990), [10.6019/CHEMBL2449286] |
Source
Source(2):