ID: ALA1160149
Chembl Id: CHEMBL1160149
PubChem CID: 46905332
Max Phase: Preclinical
Molecular Formula: C22H26F3NO6
Molecular Weight: 341.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C(=O)OC1CC2CCC(C1)N2C)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C18H22F3NO2.C4H4O4/c1-11(12-3-5-13(6-4-12)18(19,20)21)17(23)24-16-9-14-7-8-15(10-16)22(14)2;5-3(6)1-2-4(7)8/h3-6,11,14-16H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InChI Key: QUHCMJVUIBDQFM-BTJKTKAUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.37 | Molecular Weight (Monoisotopic): 341.1603 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.39 | CX LogP: 3.73 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: 0.01 |
| 1. Gualtieri F, Conti G, Dei S, Giovannoni MP, Nannucci F, Romanelli MN, Scapecchi S, Teodori E, Fanfani L, Ghelardini C.. (1994) Presynaptic cholinergic modulators as potent cognition enhancers and analgesic drugs. 1. Tropic and 2-phenylpropionic acid esters., 37 (11): [PMID:8201605] [10.1021/jm00037a022] |
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