1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
Identification
- Generic Name
- 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
- DrugBank Accession Number
- DB07563
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine (DB07563)
- Weight
- Average: 418.5777
Monoisotopic: 418.284495118 - Chemical Formula
- C25H34N6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin K 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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Pyrrolo[2,3-d]pyrimidines / Dialkylarylamines / Aniline and substituted anilines / N-methylpiperazines / Aralkylamines / Substituted pyrroles / Pyrimidines and pyrimidine derivatives / Heteroaromatic compounds / Trialkylamines show 4 more
- Substituents
- Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety show 17 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
- GCJSOJRPNOWSEH-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
- IUPAC Name
- 1-(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
- SMILES
- CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937081
- PubChem Substance
- 99444034
- ChemSpider
- 22376815
- ZINC
- ZINC000016052509
- PDBe Ligand
- CKE
- PDB Entries
- 2r6n
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 0.0442 mg/mL ALOGPS logP 4.04 ALOGPS logP 3.89 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 8.08 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 127.9 m3·mol-1 Chemaxon Polarizability 49.33 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 + 0.9538 Caco-2 permeable + 0.5726 P-glycoprotein substrate Substrate 0.7501 P-glycoprotein inhibitor I Non-inhibitor 0.6273 P-glycoprotein inhibitor II Inhibitor 0.6221 Renal organic cation transporter Inhibitor 0.7289 CYP450 2C9 substrate Non-substrate 0.8185 CYP450 2D6 substrate Non-substrate 0.5464 CYP450 3A4 substrate Non-substrate 0.5146 CYP450 1A2 substrate Inhibitor 0.725 CYP450 2C9 inhibitor Non-inhibitor 0.8893 CYP450 2D6 inhibitor Inhibitor 0.5837 CYP450 2C19 inhibitor Non-inhibitor 0.7284 CYP450 3A4 inhibitor Inhibitor 0.5197 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7048 Ames test Non AMES toxic 0.7543 Carcinogenicity Non-carcinogens 0.932 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.7010 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6219 hERG inhibition (predictor II) Inhibitor 0.8379
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an i...
- Gene Name
- CTSK
- Uniprot ID
- P43235
- Uniprot Name
- Cathepsin K
- Molecular Weight
- 36965.82 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 21:23 / Updated at June 12, 2020 16:52