Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB17074
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
- Mechanism of Action
- Sphingosine 1-phosphate receptor 2Modulator
- Sphingosine 1-phosphate receptor 2
Identification
- Generic Name
- Amiselimod
- DrugBank Accession Number
- DB17074
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Amiselimod (DB17074)
- Weight
- Average: 377.448
Monoisotopic: 377.217778319 - Chemical Formula
- C19H30F3NO3
- Synonyms
- 1,3-propanediol, 2-amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-
- 2-amino-2-(2-(4-heptyloxy-3-trifluoromethylphenyl)ethyl)propane-1,3-diol
- Amiselimod
- External IDs
- MT-1303 free base
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ASphingosine 1-phosphate receptor 2 modulatorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 358M5150LY
- CAS number
- 942399-20-4
- InChI Key
- JVCPIJKPAKAIIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
- IUPAC Name
- 2-amino-2-{2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl}propane-1,3-diol
- SMILES
- CCCCCCCOC1=CC=C(CCC(N)(CO)CO)C=C1C(F)(F)F
References
- General References
- Not Available
- External Links
- ChemSpider
- 17286299
- ChEMBL
- CHEMBL3707375
- ZINC
- ZINC000043170189
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0143 mg/mL ALOGPS logP 3.69 ALOGPS logP 3.81 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.41 Chemaxon pKa (Strongest Basic) 9.38 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 75.71 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 96.15 m3·mol-1 Chemaxon Polarizability 40.25 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Receptor for the lysosphingolipid sphingosine 1-phosphate (S1P) (PubMed:10617617). S1P is a bioactive lysophospholipid that elicits diverse physiological effects on most types of cells and tissues (PubMed:10617617). When expressed in rat HTC4 hepatoma cells, is capable of mediating S1P-induced cell proliferation and suppression of apoptosis (PubMed:10617617). Receptor for the chemokine-like protein FAM19A5 (PubMed:29453251). Mediates the inhibitory effect of FAM19A5 on vascular smooth muscle cell proliferation and migration (By similarity)
- Specific Function
- G protein-coupled peptide receptor activity
- Gene Name
- S1PR2
- Uniprot ID
- O95136
- Uniprot Name
- Sphingosine 1-phosphate receptor 2
- Molecular Weight
- 38866.51 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 19, 2022 18:35 / Updated at October 08, 2024 10:24