| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4791888
Max Phase: Preclinical
Molecular Formula: C23H21N3O
Molecular Weight: 355.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccnc(NC(c2ccccc2C)c2ccc3cccnc3c2O)c1
Standard InChI: InChI=1S/C23H21N3O/c1-15-11-13-24-20(14-15)26-22(18-8-4-3-6-16(18)2)19-10-9-17-7-5-12-25-21(17)23(19)27/h3-14,22,27H,1-2H3,(H,24,26)
Standard InChI Key: PZMILTQIKJUYDG-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 |
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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: 355.44 | Molecular Weight (Monoisotopic): 355.1685 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 7.28 | CX LogP: 5.02 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.02 |
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):