ID: ALA160180
Chembl Id: CHEMBL160180
PubChem CID: 44372130
Max Phase: Preclinical
Molecular Formula: C20H32N2O5
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCCNC(=O)OC1CCCCC1)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C20H32N2O5/c1-14(22-13-19(25)15-9-10-17(23)18(24)12-15)6-5-11-21-20(26)27-16-7-3-2-4-8-16/h9-10,12,14,16,19,22-25H,2-8,11,13H2,1H3,(H,21,26)
Standard InChI Key: ROSAPHYGJHZPEE-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: 380.49 | Molecular Weight (Monoisotopic): 380.2311 | AlogP: 2.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.05 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: 12.65 | CX LogP: 1.98 | CX LogD: 0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: 0.32 |
| 1. Reitz AB, Sonveaux E, Rosenkranz RP, Verlander MS, Melmon KL, Hoffman BB, Akita Y, Castagnoli N, Goodman M.. (1985) Conjugates of catecholamines. 5. Synthesis and beta-adrenergic activity of N-(aminoalkyl)norepinephrine derivatives., 28 (5): [PMID:2859372] [10.1021/jm50001a017] |
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