Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide

Identification

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Name
Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide
Accession Number
DB01820  (EXPT00349)
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: 533.5723
Monoisotopic: 533.216200361
Chemical Formula
C29H31N3O7
InChI Key
UESXELNYBIOROE-QHCPKHFHSA-N
InChI
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1
IUPAC Name
2-(1-carboxy-N-{4-[(2S)-2-[(1-hydroxyethylidene)amino]-2-(pentyl-C-hydroxycarbonimidoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid
SMILES
[H][C@@](CC1=CC=C(N(C(=O)C(O)=O)C2=CC=CC=C2C(O)=O)C2=CC=CC=C12)(N=C(C)O)C(O)=NCCCCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not 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
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
447392
PubChem Substance
46507184
ChemSpider
394510
ChEMBL
CHEMBL1230658
HET
989
PDB Entries
1nl9

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 Solubility0.0016 mg/mLALOGPS
logP3.04ALOGPS
logP3.24ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.09 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity144.05 m3·mol-1ChemAxon
Polarizability55.37 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7538
Blood Brain Barrier-0.8626
Caco-2 permeable-0.6903
P-glycoprotein substrateSubstrate0.8146
P-glycoprotein inhibitor INon-inhibitor0.5787
P-glycoprotein inhibitor IINon-inhibitor0.6882
Renal organic cation transporterNon-inhibitor0.9426
CYP450 2C9 substrateNon-substrate0.7945
CYP450 2D6 substrateNon-substrate0.8178
CYP450 3A4 substrateNon-substrate0.5147
CYP450 1A2 substrateNon-inhibitor0.8965
CYP450 2C9 inhibitorNon-inhibitor0.8633
CYP450 2D6 inhibitorNon-inhibitor0.8676
CYP450 2C19 inhibitorNon-inhibitor0.7288
CYP450 3A4 inhibitorNon-inhibitor0.5292
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7589
Ames testNon AMES toxic0.7544
CarcinogenicityNon-carcinogens0.8573
BiodegradationNot ready biodegradable0.9963
Rat acute toxicity2.1925 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9885
hERG inhibition (predictor II)Non-inhibitor0.6056
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylaminobenzoic acid and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Naphthalenes / Anilides / Benzoic acids / Benzoyl derivatives / Fatty amides / Dicarboxylic acids and derivatives / Vinylogous amides / Tertiary carboxylic acid amides
show 8 more
Substituents
Acylaminobenzoic acid or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Naphthalene / Benzoic acid / Anilide / Benzoyl / Fatty acyl
show 18 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
Gene Name
PTPN1
Uniprot ID
P18031
Uniprot Name
Tyrosine-protein phosphatase non-receptor type 1
Molecular Weight
49966.44 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:23