NAV
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N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE

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Identification

Generic Name
N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE
DrugBank Accession Number
DB07839
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 436.5466
Monoisotopic: 436.24744091
Chemical Formula
C25H32N4O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCathepsin SNot AvailableHumans
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
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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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Aminophenyl ethers / Benzoxazoles / Methoxyanilines / Phenoxy compounds / Methoxybenzenes / Anisoles / Phenylalkylamines / Alkyl aryl ethers / Secondary alkylarylamines / Fatty amides
show 9 more
Substituents
Alkyl aryl ether / Alpha-amino acid amide / Amine / Aminophenyl ether / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
show 26 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
VFNWTXUFNNOQHD-QFIPXVFZSA-N
InChI
InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
IUPAC Name
(2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
SMILES
[H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1

References

General References
Not Available
PubChem Compound
6420159
PubChem Substance
99444310
ChemSpider
4925718
BindingDB
19614
ChEMBL
CHEMBL204785
ZINC
ZINC000006718425
PDBe Ligand
GNF
PDB Entries
2f1g

Clinical Trials

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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 Solubility0.0334 mg/mLALOGPS
logP5.12ALOGPS
logP4.18Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.8Chemaxon
pKa (Strongest Basic)5.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area88.42 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity126.11 m3·mol-1Chemaxon
Polarizability50.03 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8938
Caco-2 permeable-0.6502
P-glycoprotein substrateSubstrate0.8155
P-glycoprotein inhibitor INon-inhibitor0.7159
P-glycoprotein inhibitor IINon-inhibitor0.8606
Renal organic cation transporterNon-inhibitor0.6904
CYP450 2C9 substrateNon-substrate0.7744
CYP450 2D6 substrateNon-substrate0.6527
CYP450 3A4 substrateSubstrate0.5737
CYP450 1A2 substrateNon-inhibitor0.5168
CYP450 2C9 inhibitorNon-inhibitor0.5136
CYP450 2D6 inhibitorNon-inhibitor0.7235
CYP450 2C19 inhibitorInhibitor0.675
CYP450 3A4 inhibitorNon-inhibitor0.6603
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7964
Ames testNon AMES toxic0.648
CarcinogenicityNon-carcinogens0.9331
BiodegradationNot ready biodegradable0.988
Rat acute toxicity2.3811 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5415
hERG inhibition (predictor II)Inhibitor0.7219
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0101900000-be18fc8a3d56bddaf91f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f80-1956500000-ccbf1bebedcb37167973
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-0202900000-88449ae9dc91fd00242a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0309-9647700000-14c657efc570f7d75acf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-2910100000-85d65ac7ed94af426b33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00yr-3945100000-6736069d5a20cfbe1032
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.88487
predicted
DeepCCS 1.0 (2019)
[M+H]+208.24286
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.33601
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cathepsin S
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules and MHC class II antigen presentation (PubMed:30612035). The bond-specificity of this proteinase is in part similar to the specificities of cathepsin L
Specific Function
collagen binding
Gene Name
CTSS
Uniprot ID
P25774
Uniprot Name
Cathepsin S
Molecular Weight
37495.49 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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52