| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3248090
Max Phase: Preclinical
Molecular Formula: C30H43NO7
Molecular Weight: 413.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)COc1c(C(C)(C)C)cc(Oc2ccccc2)cc1C(C)(C)C.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C26H39NO3.C4H4O4/c1-18(2)27-16-19(28)17-29-24-22(25(3,4)5)14-21(15-23(24)26(6,7)8)30-20-12-10-9-11-13-20;5-3(6)1-2-4(7)8/h9-15,18-19,27-28H,16-17H2,1-8H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InChI Key: JKSTWEQKOXLCMN-BTJKTKAUSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 413.60 | Molecular Weight (Monoisotopic): 413.2930 | AlogP: 5.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 6.18 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.29 |
References
| 1. Cox MT, Jaggers SE, Jones G.. (1978) Linked Aryl Aryloxypropanolamines as a new class of lipid catabolis agents., 21 (2): [PMID:621713] [10.1021/jm00200a008] |
Source
Source(1):