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ID: ALA4162062
Max Phase: Preclinical
Molecular Formula: C23H18F3N5O4
Molecular Weight: 485.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
Standard InChI: InChI=1S/C23H18F3N5O4/c1-13(2)35-22(34)18-11-27-31(20(18)23(24,25)26)17-8-6-16(7-9-17)30-12-19(28-29-30)14-4-3-5-15(10-14)21(32)33/h3-13H,1-2H3,(H,32,33)
Standard InChI Key: WBQFZNXXIFCCNS-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 72 Activities
Vanilloid receptor 8273 Activities
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Transient receptor potential cation channel subfamily M member 8 1168 Activities
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Associated Targets(non-human)
Transient receptor potential cation channel subfamily V member 1 45 Activities
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Transient receptor potential cation channel subfamily M member 8 202 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: 485.42 | Molecular Weight (Monoisotopic): 485.1311 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.13 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: 0.08 | CX LogP: 5.03 | CX LogD: 1.84 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.73 |
References
| 1. Riva B, Griglio A, Serafini M, Cordero-Sanchez C, Aprile S, Di Paola R, Gugliandolo E, Alansary D, Biocotino I, Lim D, Grosa G, Galli U, Niemeyer B, Sorba G, Canonico PL, Cuzzocrea S, Genazzani AA, Pirali T.. (2018) Pyrtriazoles, a Novel Class of Store-Operated Calcium Entry Modulators: Discovery, Biological Profiling, and in Vivo Proof-of-Concept Efficacy in Acute Pancreatitis., 61 (21): [PMID:30347159] [10.1021/acs.jmedchem.8b01512] |
Source
Source(1):