Identification
- Generic Name
- 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
- DrugBank Accession Number
- DB07593
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE (DB07593)
- Weight
- Average: 317.4226
Monoisotopic: 317.199093735 - Chemical Formula
- C19H27NO3
- 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
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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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Carbamate esters / Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
- Substituents
- Aldehyde / Aromatic homomonocyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ONABDOMWRCXLPX-KRWDZBQOSA-N
- InChI
- InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
- IUPAC Name
- 1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate
- SMILES
- [H][C@@](CCCC)(NC(=O)OC1(CC2=CC=CC=C2)CCCC1)C=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10062714
- PubChem Substance
- 99444064
- ChemSpider
- 8238257
- BindingDB
- 50148292
- ChEMBL
- CHEMBL117658
- ZINC
- ZINC000027091140
- PDBe Ligand
- CT2
- PDB Entries
- 2auz
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 0.00534 mg/mL ALOGPS logP 3.84 ALOGPS logP 4.4 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14 Chemaxon pKa (Strongest Basic) -7.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.4 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 90.04 m3·mol-1 Chemaxon Polarizability 35.98 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 + 0.9866 Caco-2 permeable + 0.5059 P-glycoprotein substrate Substrate 0.5122 P-glycoprotein inhibitor I Non-inhibitor 0.5888 P-glycoprotein inhibitor II Non-inhibitor 0.8947 Renal organic cation transporter Non-inhibitor 0.8741 CYP450 2C9 substrate Non-substrate 0.7361 CYP450 2D6 substrate Non-substrate 0.7787 CYP450 3A4 substrate Substrate 0.5219 CYP450 1A2 substrate Non-inhibitor 0.7128 CYP450 2C9 inhibitor Non-inhibitor 0.8335 CYP450 2D6 inhibitor Non-inhibitor 0.8491 CYP450 2C19 inhibitor Inhibitor 0.6034 CYP450 3A4 inhibitor Non-inhibitor 0.8252 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6417 Ames test Non AMES toxic 0.7912 Carcinogenicity Non-carcinogens 0.9163 Biodegradation Not ready biodegradable 0.9651 Rat acute toxicity 2.4414 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9299 hERG inhibition (predictor II) Non-inhibitor 0.9158
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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