ID: ALA1159887
Chembl Id: CHEMBL1159887
Cas Number: 7376-67-2
PubChem CID: 23844
Max Phase: Preclinical
Molecular Formula: C12H19NO2
Molecular Weight: 209.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NCC(O)c1ccc(O)cc1
Standard InChI: InChI=1S/C12H19NO2/c1-12(2,3)13-8-11(15)9-4-6-10(14)7-5-9/h4-7,11,13-15H,8H2,1-3H3
Standard InChI Key: JOGFUYPGDLRKHD-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: 209.29 | Molecular Weight (Monoisotopic): 209.1416 | AlogP: 1.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.19 | CX Basic pKa: 9.97 | CX LogP: 0.87 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: 0.20 |
| 1. IJzerman AP, Aué GH, Bultsma T, Linschoten MR, Timmerman H.. (1985) Quantitative evaluation of the beta 2-adrenoceptor affinity of phenoxypropanolamines and phenylethanolamines., 28 (9): [PMID:2993621] [10.1021/jm00147a037] |
| 2. IJzerman AP, Bultsma T, Timmerman H.. (1986) Quantitative evaluation of the beta 2-adrenoceptor intrinsic activity of N-tert-butylphenylethanolamines., 29 (4): [PMID:2870189] [10.1021/jm00154a020] |
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