Carbazole Butanoic Acid

Identification

Name
Carbazole Butanoic Acid
Accession Number
DB03851  (EXPT01028)
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: 253.2958
Monoisotopic: 253.110278729
Chemical Formula
C16H15NO2
InChI Key
HQAKVYGASUTQHH-UHFFFAOYSA-N
InChI
InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)
IUPAC Name
4-(9H-carbazol-9-yl)butanoic acid
SMILES
OC(=O)CCCN1C2=CC=CC=C2C2=C1C=CC=C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
448769
PubChem Substance
46508404
ChemSpider
395467
BindingDB
50152851
ChEMBL
CHEMBL185595
PDBe Ligand
CRZ
PDB Entries
1tow

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 Solubility0.0315 mg/mLALOGPS
logP3.54ALOGPS
logP3.32ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.23 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.91 m3·mol-1ChemAxon
Polarizability27.88 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.979
Caco-2 permeable-0.5425
P-glycoprotein substrateNon-substrate0.6438
P-glycoprotein inhibitor INon-inhibitor0.8777
P-glycoprotein inhibitor IINon-inhibitor0.8323
Renal organic cation transporterInhibitor0.5984
CYP450 2C9 substrateNon-substrate0.7589
CYP450 2D6 substrateNon-substrate0.6659
CYP450 3A4 substrateNon-substrate0.5416
CYP450 1A2 substrateNon-inhibitor0.5859
CYP450 2C9 inhibitorNon-inhibitor0.7473
CYP450 2D6 inhibitorNon-inhibitor0.8915
CYP450 2C19 inhibitorNon-inhibitor0.8835
CYP450 3A4 inhibitorNon-inhibitor0.8424
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.812
Ames testNon AMES toxic0.7421
CarcinogenicityNon-carcinogens0.9552
BiodegradationNot ready biodegradable0.6903
Rat acute toxicity2.3222 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9133
hERG inhibition (predictor II)Non-inhibitor0.8087
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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
N-alkylindoles / Indoles / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Carbazole / N-alkylindole / Indole / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Carriers

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Lipid transport protein in adipocytes. Binds both long chain fatty acids and retinoic acid. Delivers long-chain fatty acids and retinoic acid to their cognate receptors in the nucleus (By similarity).
Gene Name
FABP4
Uniprot ID
P15090
Uniprot Name
Fatty acid-binding protein, adipocyte
Molecular Weight
14718.815 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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