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ID: ALA4535356
Max Phase: Preclinical
Molecular Formula: C24H47ClN2O3
Molecular Weight: 410.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCCN)C(=O)O.Cl
Standard InChI: InChI=1S/C24H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25;/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29);1H/b10-9-;/t22-;/m1./s1
Standard InChI Key: BKGLCXGRZULZOA-WXDVXZIVSA-N
Associated Targets(Human)
Glycine transporter 1 2077 Activities
Glycine transporter 2 697 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Mu opioid receptor 19785 Activities
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Norepinephrine transporter 10102 Activities
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Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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Cannabinoid CB1 receptor 20913 Activities
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Cannabinoid CB2 receptor 16942 Activities
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Sodium channel protein type I alpha subunit 483 Activities
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Sodium channel protein type III alpha subunit 275 Activities
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Sodium channel protein type IV alpha subunit 583 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Sodium channel protein type VII alpha subunit 136 Activities
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Voltage-gated L-type calcium channel alpha-1D subunit 39 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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Associated Targets(non-human)
Mu opioid receptor 1674 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: 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: 410.64 | Molecular Weight (Monoisotopic): 410.3508 | AlogP: 5.72 | #Rotatable Bonds: 21 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 10.21 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.17 | Np Likeness Score: 0.68 |
References
| 1. Mostyn SN, Rawling T, Mohammadi S, Shimmon S, Frangos ZJ, Sarker S, Yousuf A, Vetter I, Ryan RM, Christie MJ, Vandenberg RJ.. (2019) Development of an N-Acyl Amino Acid That Selectively Inhibits the Glycine Transporter 2 To Produce Analgesia in a Rat Model of Chronic Pain., 62 (5): [PMID:30714733] [10.1021/acs.jmedchem.8b01775] |
Source
Source(1):