ID: ALA345618
Chembl Id: CHEMBL345618
PubChem CID: 44372170
Max Phase: Preclinical
Molecular Formula: C22H30N2O5
Molecular Weight: 402.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCCCNC(=O)OCc1ccccc1)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C22H30N2O5/c1-16(24-14-21(27)18-10-11-19(25)20(26)13-18)7-5-6-12-23-22(28)29-15-17-8-3-2-4-9-17/h2-4,8-11,13,16,21,24-27H,5-7,12,14-15H2,1H3,(H,23,28)
Standard InChI Key: SMQPASACOUXUJE-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: 402.49 | Molecular Weight (Monoisotopic): 402.2155 | AlogP: 3.21 | #Rotatable Bonds: 11 |
| 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: 2.16 | CX LogD: 0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: 0.04 |
| 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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