| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249199
Max Phase: Preclinical
Molecular Formula: C28H31N5O5
Molecular Weight: 517.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1ccccc1NC(=O)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
Standard InChI: InChI=1S/C28H31N5O5/c1-37-28(36)33-25-6-3-2-5-24(25)32-27(35)31-20-11-9-19(10-12-20)13-15-29-17-21(34)18-38-26-8-4-7-23-22(26)14-16-30-23/h2-12,14,16,21,29-30,34H,13,15,17-18H2,1H3,(H,33,36)(H2,31,32,35)/t21-/m0/s1
Standard InChI Key: IRIAXKGHANQKIV-NRFANRHFSA-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: 517.59 | Molecular Weight (Monoisotopic): 517.2325 | AlogP: 4.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 136.74 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.97 | CX Basic pKa: 9.32 | CX LogP: 3.81 | CX LogD: 2.02 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -0.91 |
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):