Carbazole Butanoic Acid
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Identification
- Generic Name
- Carbazole Butanoic Acid
- DrugBank Accession Number
- DB03851
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 253.2958
Monoisotopic: 253.110278729 - Chemical Formula
- C16H15NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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 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
- External Links
- PDB Entries
- 1tow
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 0.0315 mg/mL ALOGPS logP 3.54 ALOGPS logP 3.32 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 42.23 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 73.91 m3·mol-1 Chemaxon Polarizability 27.88 Å3 Chemaxon Number of Rings 3 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 + 0.9939 Blood Brain Barrier + 0.979 Caco-2 permeable - 0.5425 P-glycoprotein substrate Non-substrate 0.6438 P-glycoprotein inhibitor I Non-inhibitor 0.8777 P-glycoprotein inhibitor II Non-inhibitor 0.8323 Renal organic cation transporter Inhibitor 0.5984 CYP450 2C9 substrate Non-substrate 0.7589 CYP450 2D6 substrate Non-substrate 0.6659 CYP450 3A4 substrate Non-substrate 0.5416 CYP450 1A2 substrate Non-inhibitor 0.5859 CYP450 2C9 inhibitor Non-inhibitor 0.7473 CYP450 2D6 inhibitor Non-inhibitor 0.8915 CYP450 2C19 inhibitor Non-inhibitor 0.8835 CYP450 3A4 inhibitor Non-inhibitor 0.8424 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.812 Ames test Non AMES toxic 0.7421 Carcinogenicity Non-carcinogens 0.9552 Biodegradation Not ready biodegradable 0.6903 Rat acute toxicity 2.3222 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9133 hERG inhibition (predictor II) Non-inhibitor 0.8087
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053u-4960000000-70fd5cf1719478dcc89f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-4090000000-cf1ab1a7a00d8fc207cc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0690000000-558772123d146b7b2f95 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-1090000000-8569225262d46cba8481 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pvi-4950000000-0535cdb022e179c0ec7e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-1900000000-6b7ead12788d540bb714 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-9600000000-ebda2856c0396440d05b 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]- 167.4281068 predictedDarkChem Lite v0.1.0 [M-H]- 146.86472 predictedDeepCCS 1.0 (2019) [M+H]+ 149.26027 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.2744 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsFatty 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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