ID: ALA423046
Chembl Id: CHEMBL423046
PubChem CID: 44372321
Max Phase: Preclinical
Molecular Formula: C18H23N3O4
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCNCC(O)c1ccc(O)c(O)c1)Nc1ccccc1
Standard InChI: InChI=1S/C18H23N3O4/c22-15-8-7-13(11-16(15)23)17(24)12-19-9-4-10-20-18(25)21-14-5-2-1-3-6-14/h1-3,5-8,11,17,19,22-24H,4,9-10,12H2,(H2,20,21,25)
Standard InChI Key: DVTUVRGUSHJAOU-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: 345.40 | Molecular Weight (Monoisotopic): 345.1689 | AlogP: 1.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.85 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.69 | CX Basic pKa: 8.92 | CX LogP: 0.56 | CX LogD: -0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | 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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