ID: ALA156267
Chembl Id: CHEMBL156267
PubChem CID: 44372557
Max Phase: Preclinical
Molecular Formula: C23H32N2O4
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1C(=O)NCCCCCC(C)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C23H32N2O4/c1-16-8-5-6-10-19(16)23(29)24-13-7-3-4-9-17(2)25-15-22(28)18-11-12-20(26)21(27)14-18/h5-6,8,10-12,14,17,22,25-28H,3-4,7,9,13,15H2,1-2H3,(H,24,29)
Standard InChI Key: GKBCYWLQVKTJIJ-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: 400.52 | Molecular Weight (Monoisotopic): 400.2362 | AlogP: 3.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 101.82 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.95 | CX Basic pKa: 9.00 | CX LogP: 2.63 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -0.22 |
| 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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