ID: ALA156323
Chembl Id: CHEMBL156323
PubChem CID: 44372090
Max Phase: Preclinical
Molecular Formula: C21H28N2O4
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1C(=O)NCCCC(C)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C21H28N2O4/c1-14-6-3-4-8-17(14)21(27)22-11-5-7-15(2)23-13-20(26)16-9-10-18(24)19(25)12-16/h3-4,6,8-10,12,15,20,23-26H,5,7,11,13H2,1-2H3,(H,22,27)
Standard InChI Key: ZERPGLOPMSMXHI-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: 372.47 | Molecular Weight (Monoisotopic): 372.2049 | AlogP: 2.63 | #Rotatable Bonds: 9 |
| 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: 9.72 | CX Basic pKa: 8.93 | CX LogP: 1.93 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -0.30 |
| 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] |
Source(1):
