| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BUTOXAMINE
ID: ALA289093
Max Phase: Unknown
Molecular Formula: C15H25NO3
Molecular Weight: 267.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1
Standard InChI: InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3
Standard InChI Key: TWUSDDMONZULSC-UHFFFAOYSA-N
Associated Targets(Human)
SCN1A Tclin Sodium channel alpha subunits; brain (Types I, II, III) (374 Activities)
ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 Activities)
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Associated Targets(non-human)
ADRB1 Beta-1 adrenergic receptor (895 Activities)
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Adrb2 Beta-2 adrenergic receptor (1382 Activities)
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Cavia porcellus (23802 Activities)
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SARS-CoV-2 (38078 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 267.37 | Molecular Weight (Monoisotopic): 267.1834 | AlogP: 2.51 | #Rotatable Bonds: 5 |
| 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: 13.60 | CX Basic pKa: 9.58 | CX LogP: 2.06 | CX LogD: -0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.15 |
References
| 1. Macchia B, Balsamo A, Lapucci A, Martinelli A, Macchia F, Breschi MC, Fantoni B, Martinotti E.. (1985) An interdisciplinary approach to the design of new structures active at the beta-adrenergic receptor. Aliphatic oxime ether derivatives., 28 (2): [PMID:2857200] [10.1021/jm00380a001] |
| 2. McNeal ET, Lewandowski GA, Daly JW, Creveling CR.. (1985) [3H]Batrachotoxinin A 20 alpha-benzoate binding to voltage-sensitive sodium channels: a rapid and quantitative assay for local anesthetic activity in a variety of drugs., 28 (3): [PMID:2579237] [10.1021/jm00381a019] |
| 3. Macchia B, Balsamo A, Lapucci A, Macchia F, Martinelli A, Ammon HL, Prasad SM, Breschi MC, Ducci M, Martinotti E.. (1987) Role of the (acyloxy)methyl moiety in eliciting the adrenergic beta-blocking activity of 3-(acyloxy)propanolamines., 30 (4): [PMID:2882026] [10.1021/jm00387a006] |
| 4. Leclerc G, Mann A, Wermuth CG, Bieth N, Schwartz J.. (1977) Synthesis and beta-adrenergic blocking activity of a novel class of aromatic oxime ethers., 20 (12): [PMID:22751] [10.1021/jm00222a023] |
| 5. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(2):