| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588395
Max Phase: Preclinical
Molecular Formula: C30H36BNO4
Molecular Weight: 485.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(NC(=O)CCc2ccccc2)c1
Standard InChI: InChI=1S/C30H36BNO4/c1-22-11-17-27(26(21-22)32-28(33)18-14-23-9-7-6-8-10-23)34-20-19-24-12-15-25(16-13-24)31-35-29(2,3)30(4,5)36-31/h6-13,15-17,21H,14,18-20H2,1-5H3,(H,32,33)
Standard InChI Key: WMRDSHWCNDCBEJ-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclic AMP-dependent transcription factor ATF-6 alpha 16 Activities
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: 485.43 | Molecular Weight (Monoisotopic): 485.2737 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Palmer JE, Brietske BM, Bate TC, Blackwood EA, Garg M, Glembotski CC, Cooley CB.. (2020) Reactive Oxygen Species (ROS)-Activatable Prodrug for Selective Activation of ATF6 after Ischemia/Reperfusion Injury., 11 (3): [PMID:32184959] [10.1021/acsmedchemlett.9b00299] |
Source
Source(1):