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Identification
- Generic Name
- 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
- DrugBank Accession Number
- DB03183
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester (DB03183)
- Weight
- Average: 259.3037
Monoisotopic: 259.132076803 - Chemical Formula
- C14H17N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism U3',5'-cyclic-AMP phosphodiesterase 4D Not Available Humans - 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
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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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Pyrazole carboxylic acids and derivatives / Aniline and substituted anilines / Vinylogous amides / Heteroaromatic compounds / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds / Primary amines / Organopnictogen compounds show 3 more
- Substituents
- Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T6MC6N4LS7
- CAS number
- Not Available
- InChI Key
- FIEYZIRYXYDMSK-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
- IUPAC Name
- ethyl 1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
- SMILES
- CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(N)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1y2e
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
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.448 mg/mL ALOGPS logP 2.47 ALOGPS logP 1.92 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 4.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 70.14 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.64 m3·mol-1 Chemaxon Polarizability 28.71 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 + 0.9852 Caco-2 permeable + 0.6105 P-glycoprotein substrate Non-substrate 0.881 P-glycoprotein inhibitor I Non-inhibitor 0.8434 P-glycoprotein inhibitor II Non-inhibitor 0.7371 Renal organic cation transporter Non-inhibitor 0.8886 CYP450 2C9 substrate Non-substrate 0.8379 CYP450 2D6 substrate Non-substrate 0.8587 CYP450 3A4 substrate Non-substrate 0.5748 CYP450 1A2 substrate Inhibitor 0.7947 CYP450 2C9 inhibitor Inhibitor 0.6305 CYP450 2D6 inhibitor Non-inhibitor 0.8647 CYP450 2C19 inhibitor Inhibitor 0.9005 CYP450 3A4 inhibitor Non-inhibitor 0.869 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7538 Ames test Non AMES toxic 0.626 Carcinogenicity Non-carcinogens 0.6489 Biodegradation Not ready biodegradable 0.9668 Rat acute toxicity 2.6300 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9845 hERG inhibition (predictor II) Non-inhibitor 0.9094
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-7960000000-8623069920f110108525 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-622751fc6c97d0851c33 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-5b916635b784d9ea8420 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-aa1f260b5065596c8675 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08g0-0590000000-d9730396571592bcd7e4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0310-2950000000-ac89df364441df3734c7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-007d-1900000000-3add8396f999baf06e45 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]- 172.4049302 predictedDarkChem Lite v0.1.0 [M-H]- 168.14886 predictedDeepCCS 1.0 (2019) [M+H]+ 173.4294302 predictedDarkChem Lite v0.1.0 [M+H]+ 170.50688 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.8112302 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.60002 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- 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
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52