ID: ALA160438
Chembl Id: CHEMBL160438
PubChem CID: 44372345
Max Phase: Preclinical
Molecular Formula: C15H23N3O5
Molecular Weight: 325.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCC(=O)NCCCNCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C15H23N3O5/c1-10(19)18-9-15(23)17-6-2-5-16-8-14(22)11-3-4-12(20)13(21)7-11/h3-4,7,14,16,20-22H,2,5-6,8-9H2,1H3,(H,17,23)(H,18,19)
Standard InChI Key: NEYMLQXRWUSASQ-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: 325.37 | Molecular Weight (Monoisotopic): 325.1638 | AlogP: -0.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 130.92 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 8.98 | CX LogP: -2.45 | CX LogD: -3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.26 | Np Likeness Score: -0.24 |
| 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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