NAV

(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

Identification

Generic Name
(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
DrugBank Accession Number
DB08641
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 344.34
Monoisotopic: 344.067821566
Chemical Formula
C13H16N2O7S
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
UChymotrypsin-like elastase family member 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

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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Benzenesulfonamides / Nitrobenzenes / Benzenesulfonyl compounds / Nitroaromatic compounds / Organosulfonamides / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids
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Substituents
Aldehyde / Allyl-type 1,3-dipolar organic compound / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Beta amino acid or derivatives / C-nitro compound / Carbonyl group
show 21 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
JPQYVEFTAZEPOD-BXKDBHETSA-N
InChI
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
IUPAC Name
(2S,3S)-3-formyl-2-[(4-nitrobenzenesulfonamido)methyl]pentanoic acid
SMILES
[H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O

References

General References
Not Available
PubChem Compound
6323527
PubChem Substance
99445112
ChemSpider
4883463
ZINC
ZINC000003870383
PDBe Ligand
TPY
PDB Entries
1e36 / 1e37 / 1e38

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 Solubility0.125 mg/mLALOGPS
logP0.59ALOGPS
logP0.95Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.09Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area143.68 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity79.31 m3·mol-1Chemaxon
Polarizability31.31 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8784
Blood Brain Barrier+0.6169
Caco-2 permeable-0.601
P-glycoprotein substrateNon-substrate0.7085
P-glycoprotein inhibitor INon-inhibitor0.9043
P-glycoprotein inhibitor IINon-inhibitor0.6297
Renal organic cation transporterNon-inhibitor0.9384
CYP450 2C9 substrateNon-substrate0.6319
CYP450 2D6 substrateNon-substrate0.8244
CYP450 3A4 substrateNon-substrate0.6769
CYP450 1A2 substrateNon-inhibitor0.6331
CYP450 2C9 inhibitorNon-inhibitor0.6646
CYP450 2D6 inhibitorNon-inhibitor0.887
CYP450 2C19 inhibitorNon-inhibitor0.5805
CYP450 3A4 inhibitorNon-inhibitor0.937
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7798
Ames testNon AMES toxic0.5926
CarcinogenicityNon-carcinogens0.6867
BiodegradationNot ready biodegradable0.9773
Rat acute toxicity2.4094 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9201
hERG inhibition (predictor II)Non-inhibitor0.7276
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-MSsplash10-00b9-7956000000-16636d64e86c49f924ae
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]-175.65448
predicted
DeepCCS 1.0 (2019)
[M+H]+178.05003
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.96255
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chymotrypsin-like elastase family member 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Acts upon elastin.
Gene Name
CELA1
Uniprot ID
Q9UNI1
Uniprot Name
Chymotrypsin-like elastase family member 1
Molecular Weight
27797.995 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 21:33 / Updated at June 12, 2020 16:52