| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785141
Max Phase: Preclinical
Molecular Formula: C23H25NO2
Molecular Weight: 347.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1c(C(c2ccc3c(c2)CCC3)N2CCCCC2)ccc2ccoc12
Standard InChI: InChI=1S/C23H25NO2/c25-22-20(10-9-17-11-14-26-23(17)22)21(24-12-2-1-3-13-24)19-8-7-16-5-4-6-18(16)15-19/h7-11,14-15,21,25H,1-6,12-13H2
Standard InChI Key: GWLMNYOYFMJDOR-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: 347.46 | Molecular Weight (Monoisotopic): 347.1885 | AlogP: 5.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.61 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.07 | CX Basic pKa: 10.03 | CX LogP: 4.13 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.10 |
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):