NAV

HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE

Identification

Generic Name
HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
DrugBank Accession Number
DB07434
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 457.4366
Monoisotopic: 457.159748115
Chemical Formula
C21H23N5O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableBacillus thermoproteolyticus
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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
Dipeptides / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Anilides / Nitrobenzenes / N-arylamides / Nitroaromatic compounds / 1,3-dicarbonyl compounds / Fatty amides
show 8 more
Substituents
1,3-dicarbonyl compound / Alanine or derivatives / Allyl-type 1,3-dipolar organic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Anilide / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound
show 26 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TZWQPWGUQCSKDW-GUYCJALGSA-N
InChI
InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1
IUPAC Name
(2S)-2-benzyl-N-hydroxy-N'-[(1S)-1-({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)ethyl]propanediamide
SMILES
[H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)C(=O)NO)C(=O)NCC(=O)NC1=CC=C(C=C1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
46937074
PubChem Substance
99443905
ChemSpider
26330350
ZINC
ZINC000029342430
PDBe Ligand
BAN
PDB Entries
5tln

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 Solubility0.0105 mg/mLALOGPS
logP1.07ALOGPS
logP0.71Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.78Chemaxon
pKa (Strongest Basic)-4.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area179.77 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity116.54 m3·mol-1Chemaxon
Polarizability44.12 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.755
Blood Brain Barrier-0.5066
Caco-2 permeable-0.6
P-glycoprotein substrateSubstrate0.5718
P-glycoprotein inhibitor INon-inhibitor0.8061
P-glycoprotein inhibitor IINon-inhibitor0.9221
Renal organic cation transporterNon-inhibitor0.9276
CYP450 2C9 substrateNon-substrate0.6893
CYP450 2D6 substrateNon-substrate0.8257
CYP450 3A4 substrateNon-substrate0.521
CYP450 1A2 substrateNon-inhibitor0.7429
CYP450 2C9 inhibitorNon-inhibitor0.7452
CYP450 2D6 inhibitorNon-inhibitor0.89
CYP450 2C19 inhibitorNon-inhibitor0.5461
CYP450 3A4 inhibitorNon-inhibitor0.6771
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.692
Ames testAMES toxic0.6959
CarcinogenicityNon-carcinogens0.5743
BiodegradationNot ready biodegradable0.9922
Rat acute toxicity2.5171 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9568
hERG inhibition (predictor II)Non-inhibitor0.7071
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.41801
predicted
DeepCCS 1.0 (2019)
[M+H]+193.8136
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.72612
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thermolysin
Kind
Protein
Organism
Bacillus thermoproteolyticus
Pharmacological action
Unknown
General Function
Metalloendopeptidase activity
Specific Function
Extracellular zinc metalloprotease.
Gene Name
npr
Uniprot ID
P00800
Uniprot Name
Thermolysin
Molecular Weight
60103.515 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 21:21 / Updated at June 12, 2020 16:52