N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

Identification

Name
N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE
Accession Number
DB08240
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 377.716
Monoisotopic: 377.02198675
Chemical Formula
C17H13ClNO5P
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFructose-bisphosphate aldolase ANot 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalene-2-carboxanilides
Alternative Parents
Aromatic anilides / Aryl phosphomonoesters / Chlorobenzenes / Aryl chlorides / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
Aromatic anilide / Aromatic homopolycyclic compound / Aryl chloride / Aryl halide / Aryl phosphate / Aryl phosphomonoester / Carboxamide group / Carboxylic acid derivative / Chlorobenzene / Halobenzene
show 14 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
H6R6B93QFC
CAS number
Not Available
InChI Key
RQAQWBFHPMSXKR-UHFFFAOYSA-N
InChI
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
IUPAC Name
({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
SMILES
OP(O)(=O)OC1=C(C=C2C=CC=CC2=C1)C(=O)NC1=CC=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
87517
PubChem Substance
99444711
ChemSpider
78949
ZINC
ZINC000002168663
PDBe Ligand
N3P
PDB Entries
2ot1

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 Solubility0.00204 mg/mLALOGPS
logP2.63ALOGPS
logP3.7ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.86 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.7 m3·mol-1ChemAxon
Polarizability35.54 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5762
Blood Brain Barrier+0.8785
Caco-2 permeable-0.5751
P-glycoprotein substrateNon-substrate0.7865
P-glycoprotein inhibitor INon-inhibitor0.8747
P-glycoprotein inhibitor IINon-inhibitor0.9557
Renal organic cation transporterNon-inhibitor0.9354
CYP450 2C9 substrateNon-substrate0.709
CYP450 2D6 substrateNon-substrate0.8138
CYP450 3A4 substrateSubstrate0.5133
CYP450 1A2 substrateInhibitor0.6213
CYP450 2C9 inhibitorNon-inhibitor0.6738
CYP450 2D6 inhibitorNon-inhibitor0.8383
CYP450 2C19 inhibitorNon-inhibitor0.7177
CYP450 3A4 inhibitorNon-inhibitor0.8731
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.565
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.6448
BiodegradationNot ready biodegradable0.9862
Rat acute toxicity2.6327 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9156
hERG inhibition (predictor II)Non-inhibitor0.8053
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tubulin binding
Specific Function
Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
Gene Name
ALDOA
Uniprot ID
P04075
Uniprot Name
Fructose-bisphosphate aldolase A
Molecular Weight
39419.675 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. [PubMed:10592235]

Drug created on September 15, 2010 15:30 / Updated on June 12, 2020 10:52