(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
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Identification
- Generic Name
- (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
- DrugBank Accession Number
- DB08250
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 386.4383
Monoisotopic: 386.19181782 - Chemical Formula
- C21H24F2N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UKinesin-like protein KIF11 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
- Phenylbutylamines / Fluorobenzenes / Aralkylamines / Semicarbazones / Aryl fluorides / Pyrazolines / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organofluorides show 4 more
- Substituents
- Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Fluorobenzene show 18 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
- OQMVLDZJPRSNOG-NRFANRHFSA-N
- InChI
- InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
- IUPAC Name
- (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
- SMILES
- CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23586165
- PubChem Substance
- 99444721
- ZINC
- ZINC000036184659
- PDBe Ligand
- N9H
- PDB Entries
- 2g1q
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 0.00996 mg/mL ALOGPS logP 2.58 ALOGPS logP 3.14 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 14.16 Chemaxon pKa (Strongest Basic) 9.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.72 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 104.81 m3·mol-1 Chemaxon Polarizability 40.37 Å3 Chemaxon Number of Rings 3 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 + 0.888 Caco-2 permeable - 0.6266 P-glycoprotein substrate Substrate 0.8222 P-glycoprotein inhibitor I Inhibitor 0.6507 P-glycoprotein inhibitor II Non-inhibitor 0.6959 Renal organic cation transporter Non-inhibitor 0.5235 CYP450 2C9 substrate Non-substrate 0.7796 CYP450 2D6 substrate Non-substrate 0.7773 CYP450 3A4 substrate Substrate 0.5138 CYP450 1A2 substrate Non-inhibitor 0.6869 CYP450 2C9 inhibitor Non-inhibitor 0.6668 CYP450 2D6 inhibitor Non-inhibitor 0.672 CYP450 2C19 inhibitor Non-inhibitor 0.5679 CYP450 3A4 inhibitor Inhibitor 0.5525 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5409 Ames test Non AMES toxic 0.6135 Carcinogenicity Non-carcinogens 0.6313 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5677 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.91 hERG inhibition (predictor II) Inhibitor 0.8708
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-04f6dd8b338ddc130ca4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-1039000000-e5f6656c4eb7652629bf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0079000000-cc5c24d4a8d46cc359b5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0019000000-9eb573a91e8072ff435a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4s-0091000000-18f1d13469902bfceb1b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f76-0091000000-623d2bf4be189a93239d 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]- 191.05804 predictedDeepCCS 1.0 (2019) [M+H]+ 193.41603 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.9391 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsKinesin-like protein KIF11
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase binding
- Specific Function
- Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
- Gene Name
- KIF11
- Uniprot ID
- P52732
- Uniprot Name
- Kinesin-like protein KIF11
- Molecular Weight
- 119158.025 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 21:30 / Updated at June 12, 2020 16:52