ID: ALA3622596
Chembl Id: CHEMBL3622596
PubChem CID: 110470361
Max Phase: Preclinical
Molecular Formula: C9H19N3O
Molecular Weight: 185.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)N1CCC(N(C)C)C1
Standard InChI: InChI=1S/C9H19N3O/c1-10(2)8-5-6-12(7-8)9(13)11(3)4/h8H,5-7H2,1-4H3
Standard InChI Key: DGJVNEMXBDRKEH-UHFFFAOYSA-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: 185.27 | Molecular Weight (Monoisotopic): 185.1528 | AlogP: 0.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.79 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.81 | CX LogP: -0.50 | CX LogD: -1.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.59 | Np Likeness Score: -1.65 |
| 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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