| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4208096
Max Phase: Preclinical
Molecular Formula: C20H22F3NO5
Molecular Weight: 299.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H21NO3.C2HF3O2/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12;3-2(4,5)1(6)7/h3-6,10-11,16,19-20H,7-9H2,1-2H3;(H,6,7)
Standard InChI Key: IUHKLLSRBIGCNL-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-2 adrenergic receptor 158 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: 299.37 | Molecular Weight (Monoisotopic): 299.1521 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 8.96 | CX LogP: 2.78 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: 1.05 |
References
| 1. Kato E, Kimura S, Kawabata J.. (2017) Ability of higenamine and related compounds to enhance glucose uptake in L6 cells., 25 (24): [PMID:29066136] [10.1016/j.bmc.2017.10.011] |
Source
Source(1):