| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798838
Max Phase: Preclinical
Molecular Formula: C22H22FNO3
Molecular Weight: 367.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc2ccc(C(c3ccc(F)cc3)N3CCCCC3)c(O)c2o1
Standard InChI: InChI=1S/C22H22FNO3/c1-14(25)19-13-16-7-10-18(21(26)22(16)27-19)20(24-11-3-2-4-12-24)15-5-8-17(23)9-6-15/h5-10,13,20,26H,2-4,11-12H2,1H3
Standard InChI Key: ZYMLIOQZKOLCNJ-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 |
|---|
Properties
| Molecular Weight: 367.42 | Molecular Weight (Monoisotopic): 367.1584 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.68 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.53 | CX Basic pKa: 8.57 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.56 |
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):