2-(cyclohexylamino)benzoic acid
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Identification
- Generic Name
- 2-(cyclohexylamino)benzoic acid
- DrugBank Accession Number
- DB07038
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 219.2796
Monoisotopic: 219.125928793 - Chemical Formula
- C13H17NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative show 13 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B519KGK87P
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 19826721
- PubChem Substance
- 99443509
- ChemSpider
- 21514377
- ZINC
- ZINC000021999434
- PDBe Ligand
- 3B4
- PDB Entries
- 3b4p
Clinical Trials
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
Property Value Source Water Solubility 0.211 mg/mL ALOGPS logP 2.15 ALOGPS logP 3.55 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.17 Chemaxon pKa (Strongest Basic) 5.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.52 m3·mol-1 Chemaxon Polarizability 24.14 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8921 Blood Brain Barrier + 0.7336 Caco-2 permeable + 0.608 P-glycoprotein substrate Non-substrate 0.6827 P-glycoprotein inhibitor I Non-inhibitor 0.8628 P-glycoprotein inhibitor II Non-inhibitor 0.884 Renal organic cation transporter Non-inhibitor 0.8209 CYP450 2C9 substrate Non-substrate 0.7057 CYP450 2D6 substrate Non-substrate 0.8693 CYP450 3A4 substrate Non-substrate 0.6849 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.6636 CYP450 2D6 inhibitor Non-inhibitor 0.9408 CYP450 2C19 inhibitor Non-inhibitor 0.8867 CYP450 3A4 inhibitor Non-inhibitor 0.9558 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8465 Ames test Non AMES toxic 0.8281 Carcinogenicity Non-carcinogens 0.8802 Biodegradation Ready biodegradable 0.5292 Rat acute toxicity 2.6503 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9038 hERG inhibition (predictor II) Non-inhibitor 0.7976
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ufr-1930000000-b9149305f2938bd55bf7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0390000000-105dcccaf55a78e8e5ab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0590000000-8df32538774a766d3a72 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-2950000000-d1106c38d0dd93b95b2d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl0-5950000000-733d36aeba3a445c02e2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-fd1b2c7af4f017b304c5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-008c-9400000000-1813fafbccb5002cfa94 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.6973863 predictedDarkChem Lite v0.1.0 [M-H]- 149.08943 predictedDeepCCS 1.0 (2019) [M+H]+ 158.3823863 predictedDarkChem Lite v0.1.0 [M+H]+ 151.44743 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.9475863 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.07314 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- 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
- 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 21:18 / Updated at June 12, 2020 16:52