| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA389268
Max Phase: Preclinical
Molecular Formula: C30H32N2O3S2
Molecular Weight: 532.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C)c(C(C)=O)c4C)sc3c2)cc1
Standard InChI: InChI=1S/C30H32N2O3S2/c1-6-7-14-35-24-11-8-22(9-12-24)29(34)31-23-10-13-26-27(16-23)37-30(32-26)36-17-25-18(2)15-19(3)28(20(25)4)21(5)33/h8-13,15-16H,6-7,14,17H2,1-5H3,(H,31,34)
Standard InChI Key: XJQMMHCQUJOAQW-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: 532.73 | Molecular Weight (Monoisotopic): 532.1854 | AlogP: 8.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.10 | CX LogP: 8.40 | CX LogD: 8.40 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: -1.56 |
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):