ID: ALA3622592
Chembl Id: CHEMBL3622592
PubChem CID: 122191909
Max Phase: Preclinical
Molecular Formula: C11H20N2O6
Molecular Weight: 186.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)OC[C@H]1C[C@@H]1N(C)C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C9H18N2O2.C2H2O4/c1-10(2)8-5-7(8)6-13-9(12)11(3)4;3-1(4)2(5)6/h7-8H,5-6H2,1-4H3;(H,3,4)(H,5,6)/t7-,8+;/m1./s1
Standard InChI Key: YNPXEILCNVYQQH-WLYNEOFISA-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: 186.25 | Molecular Weight (Monoisotopic): 186.1368 | AlogP: 0.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.93 | CX LogP: 0.18 | CX LogD: -1.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: 0.06 |
| 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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