| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785968
Max Phase: Preclinical
Molecular Formula: C20H22FNO3
Molecular Weight: 343.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCCCC1)OCCO2
Standard InChI: InChI=1S/C20H22FNO3/c21-15-6-4-14(5-7-15)20(22-8-2-1-3-9-22)16-12-18-19(13-17(16)23)25-11-10-24-18/h4-7,12-13,20,23H,1-3,8-11H2
Standard InChI Key: GVIIALXPLGHLMC-UHFFFAOYSA-N
Associated Targets(Human)
Protein disulfide-isomerase 716 Activities
U-87 MG 3946 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 343.40 | Molecular Weight (Monoisotopic): 343.1584 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 8.19 | CX LogP: 3.48 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.92 | Np Likeness Score: -0.78 |
References
| 1. Shergalis A,Xue D,Gharbia FZ,Driks H,Shrestha B,Tanweer A,Cromer K,Ljungman M,Neamati N. (2020) Characterization of Aminobenzylphenols as Protein Disulfide Isomerase Inhibitors in Glioblastoma Cell Lines., 63 (18): [PMID:32830969] [10.1021/acs.jmedchem.0c00728] |
Source
Source(1):