ID: ALA156326
Chembl Id: CHEMBL156326
PubChem CID: 44372336
Max Phase: Preclinical
Molecular Formula: C11H18N2O3
Molecular Weight: 226.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCNCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C11H18N2O3/c12-4-1-5-13-7-11(16)8-2-3-9(14)10(15)6-8/h2-3,6,11,13-16H,1,4-5,7,12H2
Standard InChI Key: PJAFJAWMDBHLFV-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: 226.28 | Molecular Weight (Monoisotopic): 226.1317 | AlogP: 0.07 | #Rotatable Bonds: 6 |
| 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: 10.06 | CX Basic pKa: 9.16 | CX LogP: -1.36 | CX LogD: -3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.35 | Np Likeness Score: 0.60 |
| 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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