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ID: ALA1612004
Max Phase: Preclinical
Molecular Formula: C7H9NO
Molecular Weight: 123.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N
Standard InChI: InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
Standard InChI Key: VMPITZXILSNTON-UHFFFAOYSA-N
Associated Targets(Human)
Lymphoblastoid cell 5959 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Acetylcholinesterase 18204 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Norepinephrine transporter 10102 Activities
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Angiotensin II type 2 (AT-2) receptor 2549 Activities
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Bradykinin B2 receptor 3970 Activities
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Calcitonin receptor 2215 Activities
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Cannabinoid CB1 receptor 20913 Activities
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Carbonic anhydrase II 17698 Activities
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C-C chemokine receptor type 2 5628 Activities
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C-C chemokine receptor type 4 2819 Activities
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C-C chemokine receptor type 5 5640 Activities
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Interleukin-8 receptor A 2256 Activities
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Interleukin-8 receptor B 3491 Activities
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Cholecystokinin A receptor 4460 Activities
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Cyclooxygenase-1 9233 Activities
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Cyclooxygenase-2 13999 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2A6 2861 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2E1 2174 Activities
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Cytochrome P450 3A4 53859 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Dopamine transporter 10535 Activities
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Endothelin receptor ET-A 5008 Activities
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Estrogen receptor alpha 17718 Activities
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Estrogen receptor beta 9272 Activities
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Glucocorticoid receptor 14987 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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HMG-CoA reductase 2475 Activities
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Cysteinyl leukotriene receptor 1 2118 Activities
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Melanocortin receptor 3 5659 Activities
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Melanocortin receptor 4 10016 Activities
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Melanocortin receptor 5 4283 Activities
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Monoamine oxidase A 11911 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Neuropeptide Y receptor type 1 5019 Activities
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Neuropeptide Y receptor type 2 3731 Activities
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Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 Activities
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Mu opioid receptor 19785 Activities
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Phosphodiesterase 5A 5113 Activities
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Platelet activating factor receptor 2575 Activities
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HERG 29587 Activities
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Caspase-1 6235 Activities
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Cathepsin G 2304 Activities
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Leukocyte elastase 8173 Activities
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Matrix metalloproteinase-1 7046 Activities
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Matrix metalloproteinase 9 6779 Activities
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Protein kinase C alpha 5923 Activities
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MAP kinase ERK1 4725 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform 1831 Activities
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|---|
Epidermal growth factor receptor erbB1 33727 Activities
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|---|
Tyrosine-protein kinase FYN 5308 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Leukocyte common antigen 2317 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin transporter 12625 Activities
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Sigma opioid receptor 6358 Activities
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Neurokinin 1 receptor 6273 Activities
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Neurokinin 2 receptor 3341 Activities
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Thromboxane-A synthase 3355 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vasoactive intestinal polypeptide receptor 1 1904 Activities
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Vasopressin V1a receptor 5412 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Associated Targets(non-human)
Alpha-1a adrenergic receptor 3346 Activities
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Alpha-1b adrenergic receptor 2470 Activities
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Aldose reductase 4007 Activities
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Glycine receptor 1745 Activities
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Insulin receptor 1750 Activities
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Leukotriene C4 synthase 1746 Activities
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Arachidonate 15-lipoxygenase 2064 Activities
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Nitric-oxide synthase, brain 2987 Activities
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Nitric oxide synthase, inducible 3573 Activities
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Progesterone receptor 1742 Activities
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Angiotensin-converting enzyme 2863 Activities
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Serotonin 1a (5-HT1a) receptor 8655 Activities
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Serotonin 1b (5-HT1b) receptor 2343 Activities
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Serotonin 4 (5-HT4) receptor 2870 Activities
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Androgen Receptor 5522 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 123.15 | Molecular Weight (Monoisotopic): 123.0684 | AlogP: 1.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 35.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.57 | Np Likeness Score: -0.23 |
References
| 1. PubChem BioAssay data set, |
| 2. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
Source
Source(2):