NAV

PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE

Identification

Generic Name
PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
DrugBank Accession Number
DB07893
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 343.312
Monoisotopic: 343.118473953
Chemical Formula
C15H22NO6P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg kappa chain C regionNot 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 phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxy compounds
Direct Parent
Phenoxy compounds
Alternative Parents
Phosphonic acid esters / N-acyl amines / Organic phosphonic acids / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-amine
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organic phosphonate, dicarboxylic acid monoamide (CHEBI:43012)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FJQWWGCHPFSERW-CQSZACIVSA-N
InChI
InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1
IUPAC Name
3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid
SMILES
[H][C@@](CCCC)(NC(=O)CCC(O)=O)[P@](O)(=O)OC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
444107
PubChem Substance
99444364
ChemSpider
392114
ChEBI
43012
ZINC
ZINC000003874662
PDBe Ligand
HEP
PDB Entries
1a0q / 1eap

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 Solubility0.671 mg/mLALOGPS
logP1.46ALOGPS
logP1.7Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.51Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area112.93 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity83.51 m3·mol-1Chemaxon
Polarizability33.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5682
Blood Brain Barrier+0.8024
Caco-2 permeable-0.6798
P-glycoprotein substrateSubstrate0.5063
P-glycoprotein inhibitor INon-inhibitor0.9147
P-glycoprotein inhibitor IINon-inhibitor0.9925
Renal organic cation transporterNon-inhibitor0.9475
CYP450 2C9 substrateNon-substrate0.7393
CYP450 2D6 substrateNon-substrate0.7932
CYP450 3A4 substrateSubstrate0.5139
CYP450 1A2 substrateNon-inhibitor0.7284
CYP450 2C9 inhibitorNon-inhibitor0.8333
CYP450 2D6 inhibitorNon-inhibitor0.8815
CYP450 2C19 inhibitorNon-inhibitor0.7154
CYP450 3A4 inhibitorNon-inhibitor0.7906
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8797
Ames testNon AMES toxic0.724
CarcinogenicityNon-carcinogens0.8848
BiodegradationNot ready biodegradable0.5298
Rat acute toxicity2.3495 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8816
hERG inhibition (predictor II)Non-inhibitor0.8887
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-MSsplash10-002p-9363000000-0adf6ab4fb59ca7d9d5e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0229000000-cb6bd3704aacc0a61c39
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1589000000-c85aa98ef3dae2740bb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066v-0920000000-0965e10a6e7158a52363
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gxx-8792000000-5612d27557f5b3dec2b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9510000000-889c97afe3145d72fb16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-9800000000-4f20bc832c1165e15704
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]-173.44127
predicted
DeepCCS 1.0 (2019)
[M+H]+175.79927
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.33516
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig kappa chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGKC
Uniprot ID
P01834
Uniprot Name
Ig kappa chain C region
Molecular Weight
11608.765 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 21:26 / Updated at June 12, 2020 16:52