NAV

N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE

Identification

Generic Name
N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE
DrugBank Accession Number
DB07926
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 379.4507
Monoisotopic: 379.210721053
Chemical Formula
C19H29N3O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UInterstitial collagenaseNot 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 / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / N-acyl amines / Secondary carboxylic acid amides / Hydroxamic acids
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Substituents
Alkyl aryl ether / Alpha-amino acid amide / Amphetamine or derivatives / Anisole / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Ether / Fatty acyl
show 17 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
QYZPDCGWIJYZMN-ZBFHGGJFSA-N
InChI
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
IUPAC Name
(2R)-N'-hydroxy-N-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
SMILES
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CC=C(OC)C=C1)C(=O)NC

References

General References
Not Available
PubChem Compound
128564
PubChem Substance
99444397
ChemSpider
113948
BindingDB
50104969
ChEMBL
CHEMBL45483
PDBe Ligand
HTA
PDB Entries
1fbl

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 Solubility0.0717 mg/mLALOGPS
logP0.94ALOGPS
logP0.89Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.9Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.76 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity100.55 m3·mol-1Chemaxon
Polarizability40.17 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8343
Blood Brain Barrier-0.6449
Caco-2 permeable-0.7041
P-glycoprotein substrateSubstrate0.6451
P-glycoprotein inhibitor INon-inhibitor0.7628
P-glycoprotein inhibitor IINon-inhibitor0.894
Renal organic cation transporterNon-inhibitor0.958
CYP450 2C9 substrateNon-substrate0.8458
CYP450 2D6 substrateNon-substrate0.799
CYP450 3A4 substrateSubstrate0.6106
CYP450 1A2 substrateNon-inhibitor0.8237
CYP450 2C9 inhibitorNon-inhibitor0.8412
CYP450 2D6 inhibitorNon-inhibitor0.8679
CYP450 2C19 inhibitorNon-inhibitor0.8242
CYP450 3A4 inhibitorNon-inhibitor0.7102
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9584
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.7884
BiodegradationNot ready biodegradable0.9896
Rat acute toxicity2.5544 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9903
hERG inhibition (predictor II)Non-inhibitor0.8797
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/MSsplash10-007k-1119000000-ae00ad2ef631528f00be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08id-1179000000-5e4f9eeb716a04b2921d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-1592000000-632b99f13d0b70b0606f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-3696000000-960ccfe12b43f2160323
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f72-2920000000-ec5811a560bedb508e43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fv-5931000000-633c2241cdcf5eb3f6b1
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]-189.70815
predicted
DeepCCS 1.0 (2019)
[M+H]+192.10371
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.0658
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Interstitial collagenase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protei...
Gene Name
MMP1
Uniprot ID
P03956
Uniprot Name
Interstitial collagenase
Molecular Weight
54006.61 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 21:27 / Updated at June 12, 2020 16:52