| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2449556
Max Phase: Preclinical
Molecular Formula: C18H16ClN3
Molecular Weight: 309.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1-c1nc(N2CCCC2)c2ccccc2n1
Standard InChI: InChI=1S/C18H16ClN3/c19-15-9-3-1-7-13(15)17-20-16-10-4-2-8-14(16)18(21-17)22-11-5-6-12-22/h1-4,7-10H,5-6,11-12H2
Standard InChI Key: NGHYEEKKFIJXDP-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: 309.80 | Molecular Weight (Monoisotopic): 309.1033 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.09 | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.57 |
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):