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ID: ALA4642292
Max Phase: Preclinical
Molecular Formula: C15H15BrN2
Molecular Weight: 303.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
Standard InChI: InChI=1S/C15H15BrN2/c1-9-14-12(6-7-17-9)11-5-4-10(16)8-13(11)18-15(14,2)3/h4-8,18H,1-3H3
Standard InChI Key: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-2b adrenergic receptor 4412 Activities
Alpha-2a adrenergic receptor 9450 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Alpha-2c adrenergic receptor 4876 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 D5 receptor 1597 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H4 receptor 3997 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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Serotonin transporter 12625 Activities
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Norepinephrine transporter 10102 Activities
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Dopamine transporter 10535 Activities
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Mu opioid receptor 19785 Activities
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Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 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 3a (5-HT3a) receptor 3366 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 303.20 | Molecular Weight (Monoisotopic): 302.0419 | AlogP: 4.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 24.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: 0.17 |
References
| 1. Kochanowska-Karamyan AJ, Araujo HC, Zhang X, El-Alfy A, Carvalho P, Avery MA, Holmbo SD, Magolan J, Hamann MT.. (2020) Isolation and Synthesis of Veranamine, an Antidepressant Lead from the Marine Sponge Verongula rigida., 83 (4): [PMID:32227883] [10.1021/acs.jnatprod.9b01107] |
Source
Source(1):