| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4791006
Max Phase: Preclinical
Molecular Formula: C20H21F2NO6
Molecular Weight: 409.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(c2cc3c(cc2O)OC(F)(F)O3)N2CCOCC2)c1OC
Standard InChI: InChI=1S/C20H21F2NO6/c1-25-15-5-3-4-12(19(15)26-2)18(23-6-8-27-9-7-23)13-10-16-17(11-14(13)24)29-20(21,22)28-16/h3-5,10-11,18,24H,6-9H2,1-2H3
Standard InChI Key: ZLRIEFNTOOLHMU-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: 409.39 | Molecular Weight (Monoisotopic): 409.1337 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 6.02 | CX LogP: 3.88 | CX LogD: 3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: -0.52 |
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):