ID: ALA160788
Chembl Id: CHEMBL160788
PubChem CID: 44372110
Max Phase: Preclinical
Molecular Formula: C23H32N2O5
Molecular Weight: 416.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCCCCNC(=O)OCc1ccccc1)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C23H32N2O5/c1-17(25-15-22(28)19-11-12-20(26)21(27)14-19)8-4-3-7-13-24-23(29)30-16-18-9-5-2-6-10-18/h2,5-6,9-12,14,17,22,25-28H,3-4,7-8,13,15-16H2,1H3,(H,24,29)
Standard InChI Key: DZEFSBVJMODQSH-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: 416.52 | Molecular Weight (Monoisotopic): 416.2311 | AlogP: 3.60 | #Rotatable Bonds: 12 |
| 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: 9.00 | CX Basic pKa: 12.65 | CX LogP: 2.61 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: 0.07 |
| 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] |
Source(1):
