| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA221575
Max Phase: Preclinical
Molecular Formula: C23H28N2OS
Molecular Weight: 380.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(SCCCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
Standard InChI: InChI=1S/C23H28N2OS/c1-3-5-15-27-22-24-20-18-11-7-6-10-17(18)16-23(12-8-9-13-23)19(20)21(26)25(22)14-4-2/h4,6-7,10-11H,2-3,5,8-9,12-16H2,1H3
Standard InChI Key: BTGDGDJMJBASNW-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: 380.56 | Molecular Weight (Monoisotopic): 380.1922 | AlogP: 5.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.60 | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: -1.17 |
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):