| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792129
Max Phase: Preclinical
Molecular Formula: C20H19N3O6
Molecular Weight: 397.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1O
Standard InChI: InChI=1S/C20H19N3O6/c1-26-16-6-11(7-17(27-2)19(16)25)18(23-20-21-4-3-5-22-20)12-8-14-15(9-13(12)24)29-10-28-14/h3-9,18,24-25H,10H2,1-2H3,(H,21,22,23)
Standard InChI Key: GTGJTMPKMGOJHT-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 |
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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: 397.39 | Molecular Weight (Monoisotopic): 397.1274 | AlogP: 2.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.19 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 3.30 | CX LogP: 2.41 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | 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):