NAV

Kelatorphan

Identification

Generic Name
Kelatorphan
DrugBank Accession Number
DB08040
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 294.3031
Monoisotopic: 294.121571696
Chemical Formula
C14H18N2O5
Synonyms
  • (3-(N-Hydroxy)carboxamido-2-benzylpropanoyl)alanine
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-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
N-acyl-L-alpha-amino acids
Alternative Parents
Alanine and derivatives / N-acyl amines / Benzene and substituted derivatives / Secondary carboxylic acid amides / Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Alanine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide / Hydrocarbon derivative / Hydroxamic acid
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
46BBW2U5D6
CAS number
92175-57-0
InChI Key
OJCFZTVYDSKXNM-GXSJLCMTSA-N
InChI
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
IUPAC Name
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid
SMILES
C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1=CC=CC=C1)C(O)=O

References

General References
Not Available
PubChem Compound
123982
PubChem Substance
99444511
ChemSpider
110501
BindingDB
92500
ChEMBL
CHEMBL85320
ZINC
ZINC000006020153
PDBe Ligand
KEL
Wikipedia
Kelatorphan
PDB Entries
3b7u

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 Solubility0.433 mg/mLALOGPS
logP0.3ALOGPS
logP0.38Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.8Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area115.73 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity73.69 m3·mol-1Chemaxon
Polarizability29.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7634
Blood Brain Barrier+0.8595
Caco-2 permeable-0.7912
P-glycoprotein substrateNon-substrate0.6183
P-glycoprotein inhibitor INon-inhibitor0.9513
P-glycoprotein inhibitor IINon-inhibitor0.9967
Renal organic cation transporterNon-inhibitor0.9669
CYP450 2C9 substrateNon-substrate0.7792
CYP450 2D6 substrateNon-substrate0.8435
CYP450 3A4 substrateNon-substrate0.6277
CYP450 1A2 substrateNon-inhibitor0.9341
CYP450 2C9 inhibitorNon-inhibitor0.9562
CYP450 2D6 inhibitorNon-inhibitor0.9276
CYP450 2C19 inhibitorNon-inhibitor0.9357
CYP450 3A4 inhibitorNon-inhibitor0.9381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9864
Ames testAMES toxic0.6996
CarcinogenicityNon-carcinogens0.8143
BiodegradationNot ready biodegradable0.7538
Rat acute toxicity1.9556 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9947
hERG inhibition (predictor II)Non-inhibitor0.9667
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-MSsplash10-056u-7490000000-880374bd8f61a59af4b6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2690000000-3dd5e3ad627487fc5e71
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-8090000000-5c954b407ccdbbb59341
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-0900000000-30e9e4212ce974bf41e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bi-5920000000-a992c6b8e2e3ba106160
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-4f7fcec600c568559d55
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-3900000000-4bd8352eb95b25e1dffe
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]-172.5384177
predicted
DarkChem Lite v0.1.0
[M-H]-160.25168
predicted
DeepCCS 1.0 (2019)
[M+H]+175.1960177
predicted
DarkChem Lite v0.1.0
[M+H]+162.60966
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.6445177
predicted
DarkChem Lite v0.1.0
[M+Na]+169.25801
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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