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ID: ALA4084233
Max Phase: Preclinical
Molecular Formula: C19H21NO5
Molecular Weight: 343.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1OC
Standard InChI: InChI=1S/C19H21NO5/c1-22-15-5-3-13(11-17(15)23-2)7-8-20-19(21)14-4-6-16-18(12-14)25-10-9-24-16/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)
Standard InChI Key: KVRGUHSAVLJIPN-UHFFFAOYSA-N
Associated Targets(non-human)
INS1 2867 Activities
Eukaryotic translation initiation factor 2-alpha kinase 3 10 Activities
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Cyclic AMP-dependent transcription factor ATF-6 alpha 16 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 343.38 | Molecular Weight (Monoisotopic): 343.1420 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.66 |
References
| 1. Duan H, Li Y, Arora D, Xu D, Lim HY, Wang W.. (2017) Discovery of a Benzamide Derivative That Protects Pancreatic β-Cells against Endoplasmic Reticulum Stress., 60 (14): [PMID:28696115] [10.1021/acs.jmedchem.7b00435] |
Source
Source(1):