| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4799492
Max Phase: Preclinical
Molecular Formula: C20H20F3N3O
Molecular Weight: 375.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc2[nH]ncc2c1C(c1ccc(C(F)(F)F)cc1)N1CCCCC1
Standard InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)14-6-4-13(5-7-14)19(26-10-2-1-3-11-26)18-15-12-24-25-16(15)8-9-17(18)27/h4-9,12,19,27H,1-3,10-11H2,(H,24,25)
Standard InChI Key: HLZKBGYHPCTOFC-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: 375.39 | Molecular Weight (Monoisotopic): 375.1558 | AlogP: 4.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.15 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 10.01 | CX LogP: 3.12 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.22 |
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):