| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244608
Max Phase: Preclinical
Molecular Formula: C32H39N5O5
Molecular Weight: 573.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)Nc1cccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)c1
Standard InChI: InChI=1S/C32H39N5O5/c1-2-3-4-19-41-32(40)37-26-8-5-7-25(20-26)36-31(39)35-24-13-11-23(12-14-24)15-17-33-21-27(38)22-42-30-10-6-9-29-28(30)16-18-34-29/h5-14,16,18,20,27,33-34,38H,2-4,15,17,19,21-22H2,1H3,(H,37,40)(H2,35,36,39)/t27-/m0/s1
Standard InChI Key: QGXAKEYLIBIMQS-MHZLTWQESA-N
Associated Targets(Human)
Beta-3 adrenergic receptor 5850 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 573.69 | Molecular Weight (Monoisotopic): 573.2951 | AlogP: 6.12 | #Rotatable Bonds: 15 |
| Polar Surface Area: 136.74 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 9.33 | CX LogP: 5.70 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.09 | Np Likeness Score: -0.77 |
References
| 1. Jin J, Miao C, Wang Z, Zhang W, Zhang X, Xie X, Lu W.. (2018) Design and synthesis of aryloxypropanolamine as β3-adrenergic receptor antagonist in cancer and lipolysis., 150 [PMID:29574204] [10.1016/j.ejmech.2018.03.032] |
Source
Source(1):