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ID: ALA3800312
Max Phase: Preclinical
Molecular Formula: C18H17FN4O
Molecular Weight: 324.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)cc1
Standard InChI: InChI=1S/C18H17FN4O/c1-3-13-7-9-16(10-8-13)23-12(2)17(21-22-23)18(24)20-15-6-4-5-14(19)11-15/h4-11H,3H2,1-2H3,(H,20,24)
Standard InChI Key: AKLCXEZHTYBKNZ-UHFFFAOYSA-N
Associated Targets(non-human)
INS1 (2867 Activities)
Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (6 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: 324.36 | Molecular Weight (Monoisotopic): 324.1386 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -2.60 |
References
| 1. Duan H, Arora D, Li Y, Setiadi H, Xu D, Lim HY, Wang W.. (2016) Identification of 1,2,3-triazole derivatives that protect pancreatic β cells against endoplasmic reticulum stress-mediated dysfunction and death through the inhibition of C/EBP-homologous protein expression., 24 (12): [PMID:27157393] [10.1016/j.bmc.2016.03.057] |
Source
Source(1):