4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
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Identification
- Generic Name
- 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
- DrugBank Accession Number
- DB07320
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 401.5008
Monoisotopic: 401.210327123 - Chemical Formula
- C25H27N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 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
- Benzoic acids / Benzoyl derivatives / Cyclohexylamines / Aralkylamines / Heteroaromatic compounds / Amino acids / Dialkylamines / Carboxylic acids / Azacyclic compounds / Organooxygen compounds show 3 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MEDLHZCDTXWLOC-GSXCWMCISA-N
- InChI
- InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20+
- IUPAC Name
- 4-[6-({[(1s,4s)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
- SMILES
- [H][C@]1(C)CC[C@]([H])(CC1)NCC1=CC2=C(C=C1)C1=C(C2)C(=NN1)C1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9844011
- PubChem Substance
- 99443791
- ChemSpider
- 23290844
- BindingDB
- 50204706
- ChEMBL
- CHEMBL242737
- ZINC
- ZINC000100035387
- PDBe Ligand
- A58
- PDB Entries
- 2e9o / 4fsn
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 0.00281 mg/mL ALOGPS logP 4.28 ALOGPS logP 2.81 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.9 Chemaxon pKa (Strongest Basic) 10.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.01 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 119.27 m3·mol-1 Chemaxon Polarizability 47.31 Å3 Chemaxon Number of Rings 5 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 + 0.9184 Caco-2 permeable - 0.6683 P-glycoprotein substrate Substrate 0.5955 P-glycoprotein inhibitor I Non-inhibitor 0.8825 P-glycoprotein inhibitor II Inhibitor 0.5387 Renal organic cation transporter Non-inhibitor 0.6803 CYP450 2C9 substrate Non-substrate 0.7468 CYP450 2D6 substrate Non-substrate 0.7396 CYP450 3A4 substrate Non-substrate 0.6178 CYP450 1A2 substrate Inhibitor 0.5125 CYP450 2C9 inhibitor Non-inhibitor 0.5865 CYP450 2D6 inhibitor Non-inhibitor 0.781 CYP450 2C19 inhibitor Non-inhibitor 0.5601 CYP450 3A4 inhibitor Non-inhibitor 0.8102 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6692 Ames test Non AMES toxic 0.6793 Carcinogenicity Non-carcinogens 0.8013 Biodegradation Not ready biodegradable 0.9936 Rat acute toxicity 2.5779 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9384 hERG inhibition (predictor II) Non-inhibitor 0.5943
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0006900000-60606a7ca2cdaef73540 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0001900000-f400b948d805d685ff94 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-0029700000-86d4abf5d6bd2cbf30f6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0009500000-dbecb4ad6289716b56a9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu0-0297100000-f743b122c7ec46526b0c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2090100000-cbfbf484d9c214ba15b8 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]- 196.39624 predictedDeepCCS 1.0 (2019) [M+H]+ 198.79181 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.06468 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 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 21:20 / Updated at June 12, 2020 16:52