| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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COLTEROL
ID: ALA1159715
Max Phase: Phase
Molecular Formula: C12H19NO3
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (4): Colterol | KWD-2026 | S-1541 | WIN-5563
Synonyms from Alternative Forms(4):
Canonical SMILES: CC(C)(C)NCC(O)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3
Standard InChI Key: PHSMOUBHYUFTDM-UHFFFAOYSA-N
Associated Targets(Human)
Beta-2 adrenergic receptor 11824 Activities
Solute carrier family 22 member 3 143 Activities
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Associated Targets(non-human)
Beta-2 adrenergic receptor 182 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Beta-2 adrenergic receptor 1382 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SARS-CoV-2 38078 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 225.29 | Molecular Weight (Monoisotopic): 225.1365 | AlogP: 1.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: 8.98 | CX LogP: 0.46 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: 0.47 |
References
| 1. Donné-Op den Kelder GM, Bultsma T, Timmerman H, Rademaker B.. (1988) Mapping of the beta 2-adrenoceptor on Chang liver cells. Differences between high- and low-affinity receptor states., 31 (6): [PMID:2836587] [10.1021/jm00401a004] |
| 2. 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] |
| 3. 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] |
| 4. Jen T, Frazee JS, Kaiser C, Colella DF, Wardell JR.. (1977) Adrenergic agents. 6. Synthesis and potential beta-adrenergic agonist activity of some meta-substituted p-hydroxyphenylethanolamines related to salbutamol., 20 (8): [PMID:19629] [10.1021/jm00218a008] |
| 5. 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] |
| 6. Unpublished dataset, |
| 7. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 8. Gebauer L, Jensen O, Brockmöller J, Dücker C.. (2022) Substrates and Inhibitors of the Organic Cation Transporter 3 and Comparison with OCT1 and OCT2., 65 (18.0): [PMID:36067397] [10.1021/acs.jmedchem.2c01075] |
Source
Source(3):