| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4796914
Max Phase: Preclinical
Molecular Formula: C21H24FNO
Molecular Weight: 325.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2c1CCC2
Standard InChI: InChI=1S/C21H24FNO/c22-17-10-7-16(8-11-17)20(23-13-2-1-3-14-23)19-12-9-15-5-4-6-18(15)21(19)24/h7-12,20,24H,1-6,13-14H2
Standard InChI Key: PUJDQZLKNOZWLN-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: 325.43 | Molecular Weight (Monoisotopic): 325.1842 | AlogP: 4.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: 9.60 | CX LogP: 4.67 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -0.70 |
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):