ID: ALA3622591
Chembl Id: CHEMBL3622591
PubChem CID: 122191908
Max Phase: Preclinical
Molecular Formula: C7H14N2O2
Molecular Weight: 158.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)OC[C@H]1C[C@H]1N
Standard InChI: InChI=1S/C7H14N2O2/c1-9(2)7(10)11-4-5-3-6(5)8/h5-6H,3-4,8H2,1-2H3/t5-,6-/m1/s1
Standard InChI Key: BJQZFRDIRCAVNS-PHDIDXHHSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 158.20 | Molecular Weight (Monoisotopic): 158.1055 | AlogP: 0.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.56 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.68 | CX LogP: -0.64 | CX LogD: -2.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.62 | Np Likeness Score: 0.14 |
| 1. de la Fuente Revenga M, Balle T, Jensen AA, Frølund B.. (2015) Conformationally restrained carbamoylcholine homologues. Synthesis, pharmacology at neuronal nicotinic acetylcholine receptors and biostructural considerations., 102 [PMID:26298493] [10.1016/j.ejmech.2015.07.029] |
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