ID: ALA3622593
Chembl Id: CHEMBL3622593
PubChem CID: 122191911
Max Phase: Preclinical
Molecular Formula: C10H18N2O6
Molecular Weight: 172.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)OC[C@H]1C[C@@H]1N(C)C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C8H16N2O2.C2H2O4/c1-9-8(11)12-5-6-4-7(6)10(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3,(H,9,11);(H,3,4)(H,5,6)/t6-,7+;/m1./s1
Standard InChI Key: MGOVPNIGDPBFEZ-HHQFNNIRSA-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: 172.23 | Molecular Weight (Monoisotopic): 172.1212 | AlogP: 0.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.93 | CX LogP: -0.04 | CX LogD: -1.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: 0.22 |
| 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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