(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
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Identification
- Generic Name
- (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB07264
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.3
Monoisotopic: 458.071259427 - Chemical Formula
- C22H17Cl2FN4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 1 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
- 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 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
- Pyrrole carboxamides / 2-heteroaryl carboxamides / Chlorobenzenes / Fluorobenzenes / Substituted pyrroles / Aryl chlorides / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds show 7 more
- Substituents
- 2-heteroaryl carboxamide / Alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YMUYGRBBEDYUOP-HXUWFJFHSA-N
- InChI
- InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
- IUPAC Name
- N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
- SMILES
- [H][C@](CO)(NC(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC(Cl)=C1)C1=CC(Cl)=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16115004
- PubChem Substance
- 99443735
- ChemSpider
- 23280577
- BindingDB
- 15645
- ChEMBL
- CHEMBL387385
- ZINC
- ZINC000020149028
- PDBe Ligand
- 82A
- PDB Entries
- 2ojj
Clinical Trials
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 0.00208 mg/mL ALOGPS logP 4.66 ALOGPS logP 4.48 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) 2.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 93.8 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.66 m3·mol-1 Chemaxon Polarizability 43.8 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9545 Caco-2 permeable - 0.592 P-glycoprotein substrate Non-substrate 0.7085 P-glycoprotein inhibitor I Non-inhibitor 0.9084 P-glycoprotein inhibitor II Non-inhibitor 0.9777 Renal organic cation transporter Non-inhibitor 0.8513 CYP450 2C9 substrate Non-substrate 0.8272 CYP450 2D6 substrate Non-substrate 0.8384 CYP450 3A4 substrate Non-substrate 0.5558 CYP450 1A2 substrate Inhibitor 0.6675 CYP450 2C9 inhibitor Non-inhibitor 0.5336 CYP450 2D6 inhibitor Non-inhibitor 0.8184 CYP450 2C19 inhibitor Inhibitor 0.5394 CYP450 3A4 inhibitor Non-inhibitor 0.8097 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5152 Ames test Non AMES toxic 0.7575 Carcinogenicity Non-carcinogens 0.5413 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3796 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9889 hERG inhibition (predictor II) Non-inhibitor 0.6931
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0070900000-2d4d2346060a7c93adb4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-0310900000-cbc0b9e6558005cf6200 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0020900000-b782582b2833e29f5865 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0036-4042900000-6f48e740708a8e6d95d9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0198700000-12eddbdcaf7163ad8d75 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9211100000-0ac222f68dfc538c47b3 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]- 197.8364 predictedDeepCCS 1.0 (2019) [M+H]+ 200.23198 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.14452 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
- Gene Name
- MAPK1
- Uniprot ID
- P28482
- Uniprot Name
- Mitogen-activated protein kinase 1
- Molecular Weight
- 41389.265 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 September 15, 2010 21:19 / Updated at June 12, 2020 16:52