ID: ALA5284487
Chembl Id: CHEMBL5284487
Max Phase: Preclinical
Molecular Formula: C12H25NO3
Molecular Weight: 231.34
Associated Items:
Canonical SMILES: C1CCCOCCOCCNCCOCC1
Standard InChI: InChI=1S/C12H25NO3/c1-2-4-8-15-11-12-16-10-6-13-5-9-14-7-3-1/h13H,1-12H2
Standard InChI Key: REHPQBGJMYPSQY-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: | 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: 231.34 | Molecular Weight (Monoisotopic): 231.1834 | AlogP: 1.20 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.08 | CX LogP: 0.96 | CX LogD: -0.71 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: -0.30 |
| 1. Li X, Liao J, Jiang Z, Liu X, Chen S, He X, Zhu L, Duan X, Xu Z, Qi B, Guo X, Tong R, Shi J.. (2020) A concise review of recent advances in anti-heart failure targets and its small molecules inhibitors in recent years., 186 [PMID:31759729] [10.1016/j.ejmech.2019.111852] |
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