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ID: ALA4080436
Max Phase: Preclinical
Molecular Formula: C16H13F5N4O3
Molecular Weight: 404.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C16H13F5N4O3/c1-2-28-13(26)12-14(27,15(17,18)16(19,20)21)25-11(22-23-12)8-10(24-25)9-6-4-3-5-7-9/h3-8,22,27H,2H2,1H3
Standard InChI Key: GAZZRWWBGNGNAM-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Carboxylesterase 379 Activities
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Cholinesterase 8742 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: 404.30 | Molecular Weight (Monoisotopic): 404.0908 | AlogP: 2.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 1.94 | CX LogP: 5.00 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.75 |
References
| 1. Shchegol'kov EV, Makhaeva GF, Boltneva NP, Lushchekina SV, Serebryakova OG, Rudakova EV, Kovaleva NV, Burgart YV, Saloutin VI, Chupakhin ON, Bachurin SO, Richardson RJ.. (2017) Synthesis, molecular docking, and biological activity of polyfluoroalkyl dihydroazolo[5,1-c][1,2,4]triazines as selective carboxylesterase inhibitors., 25 (15): [PMID:28578994] [10.1016/j.bmc.2017.05.045] |
Source
Source(1):