2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID

Identification

Name
2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
Accession Number
DB08784
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 248.665
Monoisotopic: 248.035255249
Chemical Formula
C12H9ClN2O2
InChI Key
YEXIXVLEDGNAKM-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
IUPAC Name
2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid
SMILES
OC(=O)C1=C(NC2=CC=C(Cl)C=C2)N=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNmrA-like family domain-containing protein 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
1432578
PubChem Substance
99445255
ChemSpider
1185967
ChEMBL
CHEMBL1237007
HET
ZZ0
PDB Entries
2wmd

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0588 mg/mLALOGPS
logP3.43ALOGPS
logP2.85ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.88ChemAxon
pKa (Strongest Basic)5.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.76 m3·mol-1ChemAxon
Polarizability24.18 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7989
Blood Brain Barrier+0.8902
Caco-2 permeable+0.6312
P-glycoprotein substrateNon-substrate0.7815
P-glycoprotein inhibitor INon-inhibitor0.9415
P-glycoprotein inhibitor IINon-inhibitor0.9344
Renal organic cation transporterNon-inhibitor0.9011
CYP450 2C9 substrateNon-substrate0.7423
CYP450 2D6 substrateNon-substrate0.9005
CYP450 3A4 substrateNon-substrate0.7477
CYP450 1A2 substrateInhibitor0.69
CYP450 2C9 inhibitorNon-inhibitor0.7907
CYP450 2D6 inhibitorNon-inhibitor0.6687
CYP450 2C19 inhibitorNon-inhibitor0.8578
CYP450 3A4 inhibitorInhibitor0.5102
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6307
Ames testNon AMES toxic0.9279
CarcinogenicityNon-carcinogens0.8188
BiodegradationNot ready biodegradable0.9776
Rat acute toxicity2.5168 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9626
hERG inhibition (predictor II)Non-inhibitor0.8706
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Pyridinecarboxylic acids
Alternative Parents
Aniline and substituted anilines / Aminopyridines and derivatives / Chlorobenzenes / Aryl chlorides / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Amino acids / Secondary amines / Monocarboxylic acids and derivatives
show 7 more
Substituents
Pyridine carboxylic acid / Aniline or substituted anilines / Aminopyridine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Imidolactam / Benzenoid
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Redox sensor protein. Undergoes restructuring and subcellular redistribution in response to changes in intracellular NADPH/NADP(+) levels. At low NADPH concentrations the protein is found mainly as...
Gene Name
NMRAL1
Uniprot ID
Q9HBL8
Uniprot Name
NmrA-like family domain-containing protein 1
Molecular Weight
33344.14 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 15:34 / Updated on December 01, 2017 16:09