ID: ALA436417
Chembl Id: CHEMBL436417
PubChem CID: 44372445
Max Phase: Preclinical
Molecular Formula: C15H26N2O3
Molecular Weight: 282.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCCCCN)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C15H26N2O3/c1-11(5-3-2-4-8-16)17-10-15(20)12-6-7-13(18)14(19)9-12/h6-7,9,11,15,17-20H,2-5,8,10,16H2,1H3
Standard InChI Key: LQLPNJPSFBUTTK-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: 282.38 | Molecular Weight (Monoisotopic): 282.1943 | AlogP: 1.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.74 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 9.78 | CX LogP: 0.29 | CX LogD: -3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: 0.73 |
| 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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