| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790355
Max Phase: Preclinical
Molecular Formula: C24H23N3O4
Molecular Weight: 417.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(Nc2ccc(C)cn2)c2ccc3cccnc3c2O)cc(OC)c1O
Standard InChI: InChI=1S/C24H23N3O4/c1-14-6-9-20(26-13-14)27-21(16-11-18(30-2)24(29)19(12-16)31-3)17-8-7-15-5-4-10-25-22(15)23(17)28/h4-13,21,28-29H,1-3H3,(H,26,27)
Standard InChI Key: MITSWHDEOSTHCR-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: 417.47 | Molecular Weight (Monoisotopic): 417.1689 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.47 | CX Basic pKa: 6.89 | CX LogP: 3.91 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -0.75 |
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):