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ID: ALA5201983
Max Phase: Preclinical
Molecular Formula: C21H25ClN2
Molecular Weight: 340.90
Associated Items:
Representations
Canonical SMILES: [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
Standard InChI: InChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m0/s1/i3D,4D,5D,6D,7D
Standard InChI Key: FBCSWIXKXHSYBN-LSQWYULJSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
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 7 (5-HT7) receptor 5576 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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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1b adrenergic receptor 2912 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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Dopamine transporter 10535 Activities
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Histamine H1 receptor 7573 Activities
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Associated Targets(non-human)
Serotonin 1b (5-HT1b) receptor 2343 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: 340.90 | Molecular Weight (Monoisotopic): 340.1706 | AlogP: 4.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.43 | CX LogP: 4.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: 0.16 |
References
| 1. Gjervig Jensen K, Tornby Christoffersen C, Graulund Hvenegaard M, Didriksen M, Jørgensen M.. (2022) Distal kinetic deuterium isotope effect: Phenyl ring deuteration attenuates N-demethylation of Lu AF35700., 72 [PMID:35809818] [10.1016/j.bmcl.2022.128879] |
Source
Source(1):