Identification
- Generic Name
- Dibenzyl (carbonylbis{2,1-hydrazinediyl[(2S)-4-methyl-1-oxo-1,2-pentanediyl]})biscarbamate
- DrugBank Accession Number
- DB03891
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dibenzyl (carbonylbis{2,1-hydrazinediyl[(2S)-4-methyl-1-oxo-1,2-pentanediyl]})biscarbamate (DB03891)
- Weight
- Average: 584.6639
Monoisotopic: 584.295847664 - Chemical Formula
- C29H40N6O7
- Synonyms
- 1,5-Bis(N-benzyloxycarbonyl-L-leucinyl)carbohydrazide
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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Leucine and derivatives
- Alternative Parents
- Benzyloxycarbonyls / Semicarbazides / Carbamate esters / Carboxylic acid hydrazides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonyl group / Carboxylic acid hydrazide / Hydrocarbon derivative / Leucine or derivatives / Monocyclic benzene moiety / Organic nitrogen 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
- HGDUWJVGIGLVOH-ZEQRLZLVSA-N
- InChI
- InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
- IUPAC Name
- benzyl N-[(1S)-1-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate
- SMILES
- [H]N(N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)OCC1=CC=CC=C1)C(=O)N([H])N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)OCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288634
- PubChem Substance
- 46505828
- ChemSpider
- 4450757
- BindingDB
- 50408519
- ChEMBL
- CHEMBL115357
- ZINC
- ZINC000014880956
- PDBe Ligand
- INA
- PDB Entries
- 1ayu
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 logP 3.58 Chemaxon pKa (Strongest Acidic) 9.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 175.99 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 153.29 m3·mol-1 Chemaxon Polarizability 61.07 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8678 Blood Brain Barrier - 0.5259 Caco-2 permeable - 0.6355 P-glycoprotein substrate Substrate 0.6539 P-glycoprotein inhibitor I Inhibitor 0.5686 P-glycoprotein inhibitor II Non-inhibitor 0.9783 Renal organic cation transporter Non-inhibitor 0.9346 CYP450 2C9 substrate Non-substrate 0.6047 CYP450 2D6 substrate Non-substrate 0.7988 CYP450 3A4 substrate Non-substrate 0.5315 CYP450 1A2 substrate Non-inhibitor 0.7481 CYP450 2C9 inhibitor Non-inhibitor 0.695 CYP450 2D6 inhibitor Non-inhibitor 0.8832 CYP450 2C19 inhibitor Non-inhibitor 0.5479 CYP450 3A4 inhibitor Inhibitor 0.6255 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6699 Ames test Non AMES toxic 0.5358 Carcinogenicity Non-carcinogens 0.7004 Biodegradation Not ready biodegradable 0.9632 Rat acute toxicity 2.5053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9739 hERG inhibition (predictor II) Non-inhibitor 0.8425
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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52