| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA221611
Max Phase: Preclinical
Molecular Formula: C30H32N2O2S2
Molecular Weight: 516.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c1C
Standard InChI: InChI=1S/C30H32N2O2S2/c1-17-14-18(2)27(20(4)33)19(3)24(17)16-35-29-32-25-13-12-23(15-26(25)36-29)31-28(34)21-8-10-22(11-9-21)30(5,6)7/h8-15H,16H2,1-7H3,(H,31,34)
Standard InChI Key: KQZXMMKTMYHYCC-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: 516.73 | Molecular Weight (Monoisotopic): 516.1905 | AlogP: 8.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.10 | CX LogP: 8.78 | CX LogD: 8.78 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.67 |
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):