| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2449558
Max Phase: Preclinical
Molecular Formula: C18H19N3O2S2
Molecular Weight: 373.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccs1
Standard InChI: InChI=1S/C18H19N3O2S2/c1-3-23-13-8-5-4-7-12(13)20-17(22)15-11(2)19-18(24)21-16(15)14-9-6-10-25-14/h4-10,16H,3H2,1-2H3,(H,20,22)(H2,19,21,24)/t16-/m1/s1
Standard InChI Key: PUMCLQFZOLPQOB-MRXNPFEDSA-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: 373.50 | Molecular Weight (Monoisotopic): 373.0919 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -2.19 |
References
| 1. Ecker GF and Chiba P. Structure-activity data for a series of P-glycoprotein inhibitors (Supplementary Data to CHEMBL1142990), [10.6019/CHEMBL2449286] |
Source
Source(1):