| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786482
Max Phase: Preclinical
Molecular Formula: C20H16N2O5
Molecular Weight: 364.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc2c(cc1C(Nc1ccccn1)c1ccc3c(c1)OCO3)OCO2
Standard InChI: InChI=1S/C20H16N2O5/c23-14-9-18-17(26-11-27-18)8-13(14)20(22-19-3-1-2-6-21-19)12-4-5-15-16(7-12)25-10-24-15/h1-9,20,23H,10-11H2,(H,21,22)
Standard InChI Key: DVDBBDLFUXCNEI-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 |
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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 |
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Properties
| Molecular Weight: 364.36 | Molecular Weight (Monoisotopic): 364.1059 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.07 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 6.51 | CX LogP: 3.27 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.45 |
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):