| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CARBUTEROL
ID: ALA2110780
Max Phase: Phase
Molecular Formula: C13H21N3O3
Molecular Weight: 267.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1
Standard InChI: InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)
Standard InChI Key: KEMXXQOFIRIICG-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-2 adrenergic receptor 1382 Activities
Beta-1 adrenergic receptor 895 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 267.33 | Molecular Weight (Monoisotopic): 267.1583 | AlogP: 1.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.61 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 9.78 | CX LogP: -0.45 | CX LogD: -1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.46 |
References
| 1. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C.. (1977) Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols., 20 (10): [PMID:20504] [10.1021/jm00220a007] |
| 2. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(2):