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ID: ALA15564
Max Phase: Preclinical
Molecular Formula: C14H23NO2
Molecular Weight: 237.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)CCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C14H23NO2/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12/h5-6,11,16-17H,3-4,7-10H2,1-2H3
Standard InChI Key: LMYSNFBROWBKMB-UHFFFAOYSA-N
Associated Targets(Human)
DRD2 Tclin Dopamine receptor (115 Activities)
ADRA1A Tclin Adrenergic receptor alpha-1 (948 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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ARSA Tbio Cerebroside-sulfatase (655 Activities)
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Associated Targets(non-human)
Canis familiaris (36305 Activities)
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Drd1 Dopamine D1 receptor (1900 Activities)
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Drd2 Dopamine D2 receptor (7893 Activities)
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Adora2b Adenosine A2b receptor (205 Activities)
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Oryctolagus cuniculus (11301 Activities)
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Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Felis catus (3858 Activities)
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Columba livia (47 Activities)
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Rattus norvegicus (775804 Activities)
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SARS-CoV-2 (38078 Activities)
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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: 237.34 | Molecular Weight (Monoisotopic): 237.1729 | AlogP: 2.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 10.47 | CX LogP: 2.32 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -0.18 |
References
| 1. Jagoe CT, Kreifels SE, Li J. (1997) Covalent binding of catechols to src family SH2 domains, 7 (2): [10.1016/S0960-894X(96)00589-6] |
| 2. Weinstock J, Gaitanopoulos DE, Stringer OD, Franz RG, Hieble JP, Kinter LB, Mann WA, Flaim KE, Gessner G.. (1987) Synthesis and evaluation of non-catechol D-1 and D-2 dopamine receptor agonists: benzimidazol-2-one, benzoxazol-2-one, and the highly potent benzothiazol-2-one 7-ethylamines., 30 (7): [PMID:2955118] [10.1021/jm00390a009] |
| 3. Fisher LE, Rosenkranz RP, Clark RD, Muchowski JM, McClelland DL, Michel A, Caroon JM, Galeazzi E, Eglen R, Whiting RL. (1995) N,N-6-bis-[2-(3,4-dihydroxybenzyl)pyrrolidinyl]hexane, a potent, selective, orally active dopamine analog with hypotensive and diuretic activity, 5 (20): [10.1016/0960-894X(95)00413-N] |
| 4. Ross ST, Franz RG, Wilson JW, Brenner M, DeMarinis RM, Hieble JP, Sarau HM.. (1986) Dopamine receptor agonists: 3-allyl-6-chloro-2,3,4,5-tetrahydro- 1-(4-hydroxyphenyl)-1H-3-benzazepine-7,8-diol and a series of related 3-benzazepines., 29 (5): [PMID:2871192] [10.1021/jm00155a024] |
| 5. Huffman WF, Hall RF, Grant JA, Wilson JW, Hieble JP, Hahn RA.. (1983) 4-(Aminoalkyl)-7-hydroxy-2(3H)-indolones, a novel class of potent presynaptic dopamine receptor agonists., 26 (7): [PMID:6306238] [10.1021/jm00361a001] |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
| 8. Cannon JG, Hsu FL, Long JP, Flynn JR, Costall B, Naylor RJ.. (1978) Preparation and biological actions of some symmetrically N,N-disubstituted dopamines., 21 (3): [PMID:564406] [10.1021/jm00201a002] |
| 9. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(3):