NAV

Carbazole Butanoic Acid

Identification

Generic Name
Carbazole Butanoic Acid
DrugBank Accession Number
DB03851
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 253.2958
Monoisotopic: 253.110278729
Chemical Formula
C16H15NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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 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
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbazole / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

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

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 Solubility0.0315 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-MSsplash10-053u-4960000000-70fd5cf1719478dcc89f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-4090000000-cf1ab1a7a00d8fc207cc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0690000000-558772123d146b7b2f95
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-1090000000-8569225262d46cba8481
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvi-4950000000-0535cdb022e179c0ec7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-1900000000-6b7ead12788d540bb714
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9600000000-ebda2856c0396440d05b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.4281068
predicted
DarkChem Lite v0.1.0
[M-H]-146.86472
predicted
DeepCCS 1.0 (2019)
[M+H]+149.26027
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.2744
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Fatty acid-binding protein, adipocyte
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52