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ID: ALA1744087
Max Phase: Preclinical
Molecular Formula: C20H30N2O7S
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=C(CN2CCOCC2)COc2c1cccc2OC[C@H]1CNCCO1.CS(=O)(=O)O
Standard InChI: InChI=1S/C19H26N2O4.CH4O3S/c1-2-16-10-15(12-21-5-8-22-9-6-21)13-25-19(16)18(3-1)24-14-17-11-20-4-7-23-17;1-5(2,3)4/h1-3,10,17,20H,4-9,11-14H2;1H3,(H,2,3,4)/t17-;/m1./s1
Standard InChI Key: JDFGAOJLDPTWBF-UNTBIKODSA-N
Associated Targets(Human)
Serotonin 1 receptors; 5-HT1B & 5-HT1D 345 Activities
Dopamine D2 receptor 23596 Activities
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Associated Targets(non-human)
Serotonin 1b (5-HT1b) receptor 2343 Activities
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Serotonin 1a (5-HT1a) receptor 8655 Activities
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Serotonin 6 (5-HT6) receptor 86 Activities
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Serotonin 7 (5-HT7) receptor 811 Activities
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Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 2c (5-HT2c) receptor 1134 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Adrenergic receptor alpha-2 3313 Activities
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Adrenergic receptor beta 703 Activities
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Dopamine D1 receptor 1900 Activities
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Sigma opioid receptor 1607 Activities
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Muscarinic acetylcholine receptor M3 655 Activities
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Rattus norvegicus 775804 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 |
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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: 346.43 | Molecular Weight (Monoisotopic): 346.1893 | AlogP: 1.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 0.95 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.42 |
References
| 1. Berg S, Larsson LG, Rényi L, Ross SB, Thorberg SO, Thorell-Svantesson G.. (1998) (R)-(+)-2-[[[3-(Morpholinomethyl)-2H-chromen-8-yl]oxy]methyl] morpholine methanesulfonate: a new selective rat 5-hydroxytryptamine1B receptor antagonist., 41 (11): [PMID:9599242] [10.1021/jm970806i] |
Source
Source(1):