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ID: ALA5291995
Max Phase: Preclinical
Molecular Formula: C18H19N3O4
Molecular Weight: 341.37
Associated Items:
Representations
Canonical SMILES: CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
Standard InChI: InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
Standard InChI Key: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D1 receptor 9720 Activities
HERG 29587 Activities
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Dopamine transporter 10535 Activities
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Estrogen receptor alpha 17718 Activities
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Acetylcholinesterase 18204 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Mu opioid receptor 19785 Activities
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Monoamine oxidase A 11911 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Phosphodiesterase 3A 3309 Activities
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Dopamine D3 receptor 14368 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Thrombin 11687 Activities
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Thromboxane A2 receptor 5717 Activities
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Adenosine A3 receptor 15931 Activities
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Histamine H3 receptor 10389 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 1034 Activities
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Androgen Receptor 11781 Activities
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Progesterone receptor 8562 Activities
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Cyclooxygenase-1 9233 Activities
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Phosphodiesterase 4A 1943 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 341.37 | Molecular Weight (Monoisotopic): 341.1376 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.92 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 2.47 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.42 |
References
| 1. Sutherland JJ, Yonchev D, Fekete A, Urban L.. (2023) A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs., 14 (1): [PMID:37468498] [10.1038/s41467-023-40064-9] |
Source
Source(1):