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ID: ALA4093499
Max Phase: Preclinical
Molecular Formula: C21H23F3N2O
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(CN2CCCCC2)c1
Standard InChI: InChI=1S/C21H23F3N2O/c22-21(23,24)19-9-7-16(8-10-19)14-25-20(27)18-6-4-5-17(13-18)15-26-11-2-1-3-12-26/h4-10,13H,1-3,11-12,14-15H2,(H,25,27)
Standard InChI Key: DZKGORBEITZGMV-UHFFFAOYSA-N
Associated Targets(non-human)
INS1 2867 Activities
Beta-TC6 562 Activities
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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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Mus musculus 284745 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: 376.42 | Molecular Weight (Monoisotopic): 376.1762 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 4.44 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -1.68 |
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):