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ID: ALA4855755
Max Phase: Preclinical
Molecular Formula: C13H13F3N2O4
Molecular Weight: 318.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
Standard InChI: InChI=1S/C13H13F3N2O4/c1-3-22-12(20)10(11(19)13(14,15)16)18-17-8-4-6-9(21-2)7-5-8/h4-7,17H,3H2,1-2H3/b18-10-
Standard InChI Key: ROMZBPLFSUOSKG-ZDLGFXPLSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Acyl coenzyme A:cholesterol acyltransferase 1029 Activities
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Carboxylesterase 2 583 Activities
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Associated Targets(non-human)
Carboxylesterase 379 Activities
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Cholinesterase 8742 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 318.25 | Molecular Weight (Monoisotopic): 318.0827 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.99 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.34 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: -0.96 |
References
| 1. Makhaeva GF, Lushchekina SV, Boltneva NP, Serebryakova OG, Kovaleva NV, Rudakova EV, Elkina NA, Shchegolkov EV, Burgart YV, Stupina TS, Terentiev AA, Radchenko EV, Palyulin VA, Saloutin VI, Bachurin SO, Richardson RJ.. (2021) Novel potent bifunctional carboxylesterase inhibitors based on a polyfluoroalkyl-2-imino-1,3-dione scaffold., 218 [PMID:33831780] [10.1016/j.ejmech.2021.113385] |
Source
Source(1):