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ID: ALA4758830
Max Phase: Preclinical
Molecular Formula: C19H21NO3
Molecular Weight: 311.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc2c(cc1C(c1ccccc1)N1CCCCC1)OCO2
Standard InChI: InChI=1S/C19H21NO3/c21-16-12-18-17(22-13-23-18)11-15(16)19(14-7-3-1-4-8-14)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,19,21H,2,5-6,9-10,13H2
Standard InChI Key: WXERBCAJTBAWGU-UHFFFAOYSA-N
Associated Targets(Human)
Protein disulfide-isomerase 716 Activities
A 172 535 Activities
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Protein disulfide-isomerase A2 3 Activities
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Protein disulfide-isomerase A3 22 Activities
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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: 311.38 | Molecular Weight (Monoisotopic): 311.1521 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 9.52 | CX LogP: 3.14 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -0.30 |
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):