2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE

Identification

Generic Name
2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE
DrugBank Accession Number
DB07732
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 331.281
Monoisotopic: 331.027944387
Chemical Formula
C12H14NO6PS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTryptophan synthase alpha chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UTryptophan synthase beta chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalene sulfonic acids and derivatives
Direct Parent
2-naphthalene sulfonic acids and derivatives
Alternative Parents
2-naphthalene sulfonamides / Phosphoethanolamines / Monoalkyl phosphates / Organosulfonamides / Aminosulfonyl compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
2-naphthalene sulfonamide / 2-naphthalene sulfonic acid or derivatives / Alkyl phosphate / Aminosulfonyl compound / Aromatic homopolycyclic compound / Hydrocarbon derivative / Monoalkyl phosphate / Naphthalene sulfonamide / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FCROUVVWZFPGFM-UHFFFAOYSA-N
InChI
InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)
IUPAC Name
[2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid
SMILES
OP(O)(=O)OCCNS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1

References

General References
Not Available
PubChem Compound
11473003
PubChem Substance
99444203
ChemSpider
9647833
ZINC
ZINC000016051903
PDBe Ligand
F19
PDB Entries
2clh / 2clo

Clinical Trials

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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 Solubility1.35 mg/mLALOGPS
logP0.46ALOGPS
logP0.98Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.5Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area112.93 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity76.73 m3·mol-1Chemaxon
Polarizability29.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9438
Blood Brain Barrier+0.8492
Caco-2 permeable-0.6527
P-glycoprotein substrateNon-substrate0.583
P-glycoprotein inhibitor INon-inhibitor0.7528
P-glycoprotein inhibitor IINon-inhibitor0.7084
Renal organic cation transporterNon-inhibitor0.7683
CYP450 2C9 substrateNon-substrate0.6145
CYP450 2D6 substrateNon-substrate0.8076
CYP450 3A4 substrateNon-substrate0.578
CYP450 1A2 substrateNon-inhibitor0.7033
CYP450 2C9 inhibitorNon-inhibitor0.619
CYP450 2D6 inhibitorNon-inhibitor0.9222
CYP450 2C19 inhibitorNon-inhibitor0.6664
CYP450 3A4 inhibitorNon-inhibitor0.8449
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.567
Ames testNon AMES toxic0.5898
CarcinogenicityNon-carcinogens0.7597
BiodegradationNot ready biodegradable0.9624
Rat acute toxicity2.2127 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7883
hERG inhibition (predictor II)Non-inhibitor0.6265
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-MSsplash10-0005-9811000000-cab7f3c45dd7a349a629
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0109000000-21c9e1ee267e95fe903c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1009000000-39881d75bdebe6486bb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc3-2951000000-cb83ca2701e16e474ecf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-005a-9003000000-25d093301bea151161b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0900000000-a494b0ae5326edb4f5ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-ba880bea22b9970affb7
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]-158.67467
predicted
DeepCCS 1.0 (2019)
[M+H]+161.03255
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.12534
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Tryptophan synthase activity
Specific Function
The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
Gene Name
trpA
Uniprot ID
P00929
Uniprot Name
Tryptophan synthase alpha chain
Molecular Weight
28670.485 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]
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Tryptophan synthase activity
Specific Function
The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
Gene Name
trpB
Uniprot ID
P0A2K1
Uniprot Name
Tryptophan synthase beta chain
Molecular Weight
42867.63 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 21:25 / Updated at June 12, 2020 16:52