Daxalipram
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Overview
- DrugBank ID
- DB01647
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
- Mechanism of Action
- 3',5'-cyclic-AMP phosphodiesterase 4DInhibitor
- 3',5'-cyclic-AMP phosphodiesterase 4AInhibitor
- 3',5'-cyclic-AMP phosphodiesterase 4BInhibitor
- 3',5'-cyclic-AMP phosphodiesterase 4D
Identification
- Generic Name
- Daxalipram
- DrugBank Accession Number
- DB01647
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 265.305
Monoisotopic: 265.131408101 - Chemical Formula
- C14H19NO4
- Synonyms
- (R)-Mesopram
- Daxalipram
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism A3',5'-cyclic-AMP phosphodiesterase 4D inhibitorHumans A3',5'-cyclic-AMP phosphodiesterase 4A inhibitorHumans A3',5'-cyclic-AMP phosphodiesterase 4B inhibitorHumans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Anisoles
- Direct Parent
- Anisoles
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Oxazolidinones / Carbamate esters / Organic carbonic acids and derivatives / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Ether / Hydrocarbon derivative / Methoxybenzene show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0RB5T277IY
- CAS number
- 189940-24-7
- InChI Key
- PCCPERGCFKIYIS-AWEZNQCLSA-N
- InChI
- InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1
- IUPAC Name
- (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one
- SMILES
- CCCOC1=CC(=CC=C1OC)[C@]1(C)CNC(=O)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449190
- PubChem Substance
- 46506137
- ChemSpider
- 395790
- BindingDB
- 50308512
- ChEMBL
- CHEMBL603830
- ZINC
- ZINC000003791675
- PDBe Ligand
- 5RM
- PDB Entries
- 1xm6
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.313 mg/mL ALOGPS logP 2.28 ALOGPS logP 2.27 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.73 Chemaxon pKa (Strongest Basic) -4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 56.79 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 70.14 m3·mol-1 Chemaxon Polarizability 28.42 Å3 Chemaxon Number of Rings 2 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
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9354 Caco-2 permeable + 0.5161 P-glycoprotein substrate Non-substrate 0.5267 P-glycoprotein inhibitor I Non-inhibitor 0.7197 P-glycoprotein inhibitor II Non-inhibitor 0.7664 Renal organic cation transporter Non-inhibitor 0.8986 CYP450 2C9 substrate Non-substrate 0.8182 CYP450 2D6 substrate Non-substrate 0.7596 CYP450 3A4 substrate Substrate 0.6455 CYP450 1A2 substrate Inhibitor 0.619 CYP450 2C9 inhibitor Inhibitor 0.5733 CYP450 2D6 inhibitor Non-inhibitor 0.8054 CYP450 2C19 inhibitor Inhibitor 0.5668 CYP450 3A4 inhibitor Inhibitor 0.6231 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8749 Ames test Non AMES toxic 0.7538 Carcinogenicity Non-carcinogens 0.8952 Biodegradation Not ready biodegradable 0.9908 Rat acute toxicity 2.7799 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9699 hERG inhibition (predictor II) Non-inhibitor 0.844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gdj-2980000000-67b6eb0f30863f06eea8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-0190000000-26a041bd9186bd62d672 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-7090000000-f062eaa755b4b8676c75 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8940000000-cb6d66da22d1e3da36ae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-2690000000-bdf02dcc0b9dcd76d1b1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-2950000000-dc0040a08f13960bd982 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0c03-3960000000-afa6265d41dcd73ff06f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.6828 predictedDeepCCS 1.0 (2019) [M+H]+ 162.0408 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.13396 predictedDeepCCS 1.0 (2019)
Targets
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1. Details3',5'-cyclic-AMP phosphodiesterase 4D
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4D
- Uniprot ID
- Q08499
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4D
- Molecular Weight
- 91114.1 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]
2. Details3',5'-cyclic-AMP phosphodiesterase 4A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Hydrolyzes the second messenger 3',5'-cyclic AMP (cAMP), which is a key regulator of many important physiological processes
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4A
- Uniprot ID
- P27815
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4A
- Molecular Weight
- 98142.155 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]
3. Details3',5'-cyclic-AMP phosphodiesterase 4B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes (PubMed:15260978). May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4B
- Uniprot ID
- Q07343
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4B
- Molecular Weight
- 83342.695 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- 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 June 13, 2005 13:24 / Updated at August 26, 2024 19:22