(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE

Identification

Name
(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Accession Number
DB07592
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 305.4119
Monoisotopic: 305.199093735
Chemical Formula
C18H27NO3
InChI Key
ZLZXUNHJWVLGTE-DLBZAZTESA-N
InChI
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
IUPAC Name
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate
SMILES
[H][[email protected]@](CCCC)(NC(=O)O[[email protected]]([H])(CC1=CC=CC=C1)C(C)C)C=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin KNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10062713
PubChem Substance
99444063
ChemSpider
8238256
BindingDB
50148298
ChEMBL
CHEMBL113948
HET
CT1
PDB Entries
2aux

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00958 mg/mLALOGPS
logP3.7ALOGPS
logP4.43ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.01ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity87.15 m3·mol-1ChemAxon
Polarizability34.78 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9596
Caco-2 permeable+0.5965
P-glycoprotein substrateNon-substrate0.5597
P-glycoprotein inhibitor INon-inhibitor0.5504
P-glycoprotein inhibitor IINon-inhibitor0.763
Renal organic cation transporterNon-inhibitor0.9176
CYP450 2C9 substrateNon-substrate0.7593
CYP450 2D6 substrateNon-substrate0.7677
CYP450 3A4 substrateSubstrate0.5354
CYP450 1A2 substrateInhibitor0.5797
CYP450 2C9 inhibitorNon-inhibitor0.764
CYP450 2D6 inhibitorNon-inhibitor0.8863
CYP450 2C19 inhibitorInhibitor0.562
CYP450 3A4 inhibitorNon-inhibitor0.8051
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7562
Ames testNon AMES toxic0.8349
CarcinogenicityNon-carcinogens0.8448
BiodegradationNot ready biodegradable0.7995
Rat acute toxicity2.3964 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9511
hERG inhibition (predictor II)Non-inhibitor0.9291
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Monocyclic benzene moiety / Carbamic acid ester / Carbonic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cathepsin K
Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:23 / Updated on December 01, 2017 15:53