2-(cyclohexylamino)benzoic acid

Identification

Name
2-(cyclohexylamino)benzoic acid
Accession Number
DB07038
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: 219.2796
Monoisotopic: 219.125928793
Chemical Formula
C13H17NO2
InChI Key
JSXMFCCPQQJLCR-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
IUPAC Name
2-(cyclohexylamino)benzoic acid
SMILES
OC(=O)C1=CC=CC=C1NC1CCCCC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not 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
19826721
PubChem Substance
99443509
ChemSpider
21514377
HET
3B4
PDB Entries
3b4p

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 Solubility0.211 mg/mLALOGPS
logP2.15ALOGPS
logP3.55ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.17ChemAxon
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.52 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+0.8921
Blood Brain Barrier+0.7336
Caco-2 permeable+0.608
P-glycoprotein substrateNon-substrate0.6827
P-glycoprotein inhibitor INon-inhibitor0.8628
P-glycoprotein inhibitor IINon-inhibitor0.884
Renal organic cation transporterNon-inhibitor0.8209
CYP450 2C9 substrateNon-substrate0.7057
CYP450 2D6 substrateNon-substrate0.8693
CYP450 3A4 substrateNon-substrate0.6849
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.6636
CYP450 2D6 inhibitorNon-inhibitor0.9408
CYP450 2C19 inhibitorNon-inhibitor0.8867
CYP450 3A4 inhibitorNon-inhibitor0.9558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8465
Ames testNon AMES toxic0.8281
CarcinogenicityNon-carcinogens0.8802
BiodegradationReady biodegradable0.5292
Rat acute toxicity2.6503 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9038
hERG inhibition (predictor II)Non-inhibitor0.7976
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 aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids
Alternative Parents
Benzoic acids / Phenylalkylamines / Benzoyl derivatives / Aniline and substituted anilines / Secondary alkylarylamines / Cyclohexylamines / Vinylogous amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids
show 4 more
Substituents
Aminobenzoic acid / Benzoic acid / Benzoyl / Aniline or substituted anilines / Phenylalkylamine / Cyclohexylamine / Secondary aliphatic/aromatic amine / Vinylogous amide / Amino acid / Amino acid or derivatives
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 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 15:18 / Updated on December 01, 2017 15:45