N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide

Identification

Generic Name
N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide
DrugBank Accession Number
DB02140
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 410.4662
Monoisotopic: 410.19540534
Chemical Formula
C22H26N4O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPro-cathepsin HNot 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
Phenylalanine and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Pyridines and derivatives / N-acyl amines / 1,3-dicarbonyl compounds / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Ketones
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Substituents
1,3-dicarbonyl compound / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZPFPZRVOBBMZMP-SFHVURJKSA-N
InChI
InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
IUPAC Name
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)C(=O)CC(=O)NCCC1=NC=CC=C1)C(=O)N(C)C

References

General References
Not Available
PubChem Compound
5287869
PubChem Substance
46507687
ChemSpider
4450156
ZINC
ZINC000003872096
PDBe Ligand
C48
PDB Entries
1cvz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0475 mg/mLALOGPS
logP0.91ALOGPS
logP0.96ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.6ChemAxon
pKa (Strongest Basic)4.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.47 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity111.22 m3·mol-1ChemAxon
Polarizability41.49 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.951
Blood Brain Barrier-0.7964
Caco-2 permeable-0.6713
P-glycoprotein substrateSubstrate0.7618
P-glycoprotein inhibitor IInhibitor0.6803
P-glycoprotein inhibitor IINon-inhibitor0.6776
Renal organic cation transporterNon-inhibitor0.695
CYP450 2C9 substrateNon-substrate0.8872
CYP450 2D6 substrateNon-substrate0.7742
CYP450 3A4 substrateSubstrate0.6237
CYP450 1A2 substrateNon-inhibitor0.8955
CYP450 2C9 inhibitorNon-inhibitor0.8224
CYP450 2D6 inhibitorNon-inhibitor0.8496
CYP450 2C19 inhibitorNon-inhibitor0.8436
CYP450 3A4 inhibitorNon-inhibitor0.7906
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9353
Ames testNon AMES toxic0.7661
CarcinogenicityNon-carcinogens0.8351
BiodegradationNot ready biodegradable0.988
Rat acute toxicity2.3390 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9629
hERG inhibition (predictor II)Inhibitor0.6432
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/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

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thyroid hormone binding
Specific Function
Important for the overall degradation of proteins in lysosomes.
Gene Name
CTSH
Uniprot ID
P09668
Uniprot Name
Pro-cathepsin H
Molecular Weight
37393.43 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52