ID: ALA421837
Chembl Id: CHEMBL421837
PubChem CID: 44372446
Max Phase: Preclinical
Molecular Formula: C21H28N2O5
Molecular Weight: 388.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCCNC(=O)OCc1ccccc1)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C21H28N2O5/c1-15(23-13-20(26)17-9-10-18(24)19(25)12-17)6-5-11-22-21(27)28-14-16-7-3-2-4-8-16/h2-4,7-10,12,15,20,23-26H,5-6,11,13-14H2,1H3,(H,22,27)
Standard InChI Key: SHOIXSXOEGEANU-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: 388.46 | Molecular Weight (Monoisotopic): 388.1998 | AlogP: 2.82 | #Rotatable Bonds: 10 |
| 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: 1.91 | CX LogD: 0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.32 | Np Likeness Score: 0.02 |
| 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):
