| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103254
Max Phase: Preclinical
Molecular Formula: C19H20F3N3O4
Molecular Weight: 411.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(C(=O)N1C=CN(c2ccc(C(F)(F)F)cc2)CC1)N1C(=O)CCC1=O
Standard InChI: InChI=1S/C19H20F3N3O4/c1-29-12-15(25-16(26)6-7-17(25)27)18(28)24-10-8-23(9-11-24)14-4-2-13(3-5-14)19(20,21)22/h2-5,8,10,15H,6-7,9,11-12H2,1H3
Standard InChI Key: ITUUGNOPPBURAA-UHFFFAOYSA-N
Associated Targets(Human)
Liver 3974 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.38 | Molecular Weight (Monoisotopic): 411.1406 | AlogP: 1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 0.87 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.70 |
References
| 1. Abram M, Zagaja M, Mogilski S, Andres-Mach M, Latacz G, Baś S, Łuszczki JJ, Kieć-Kononowicz K, Kamiński K.. (2017) Multifunctional Hybrid Compounds Derived from 2-(2,5-Dioxopyrrolidin-1-yl)-3-methoxypropanamides with Anticonvulsant and Antinociceptive Properties., 60 (20): [PMID:28934547] [10.1021/acs.jmedchem.7b01114] |
Source
Source(1):