ID: ALA72142
Chembl Id: CHEMBL72142
PubChem CID: 15841037
Max Phase: Preclinical
Molecular Formula: C20H26N2O4
Molecular Weight: 358.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCCC(COC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C1
Standard InChI: InChI=1S/C20H26N2O4/c1-3-21-10-6-7-15(12-21)13-26-20(25)16-8-4-5-9-17(16)22-18(23)11-14(2)19(22)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3
Standard InChI Key: BINQIJHLGNUKBW-UHFFFAOYSA-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: 358.44 | Molecular Weight (Monoisotopic): 358.1893 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.92 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.33 | CX LogP: 2.32 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.27 |
| 1. Bergmeier SC, Lapinsky DJ, Free RB, McKay DB.. (1999) Ring E analogs of methyllycaconitine (MLA) as novel nicotinic antagonists., 9 (15): [PMID:10465558] [10.1016/s0960-894x(99)00378-9] |
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