NAV

9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE

Identification

Generic Name
9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE
DrugBank Accession Number
DB08655
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 227.2585
Monoisotopic: 227.094628665
Chemical Formula
C14H13NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCREB-binding proteinNot AvailableHumans
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
3-alkylindoles / Aryl alkyl ketones / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Acetamides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
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Substituents
3-alkylindole / Acetamide / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid / Carbazole / Heteroaromatic compound / Hydrocarbon derivative
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
MIGJEXKBUJPKJF-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
IUPAC Name
9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
SMILES
CC(=O)N1C2=CC=CC=C2C2=C1C(=O)CCC2

References

General References
Not Available
PubChem Compound
853608
PubChem Substance
99445126
ChemSpider
746007
BindingDB
50158692
ChEMBL
CHEMBL1236441
ZINC
ZINC000000393073
PDBe Ligand
TTR
PDB Entries
2d82

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 Solubility0.188 mg/mLALOGPS
logP2.7ALOGPS
logP1.62Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.31Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area39.07 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity64.56 m3·mol-1Chemaxon
Polarizability24.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9942
Caco-2 permeable+0.6447
P-glycoprotein substrateNon-substrate0.7738
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IIInhibitor0.5053
Renal organic cation transporterNon-inhibitor0.6306
CYP450 2C9 substrateNon-substrate0.6802
CYP450 2D6 substrateNon-substrate0.7518
CYP450 3A4 substrateSubstrate0.6215
CYP450 1A2 substrateInhibitor0.695
CYP450 2C9 inhibitorInhibitor0.6503
CYP450 2D6 inhibitorNon-inhibitor0.9222
CYP450 2C19 inhibitorInhibitor0.8368
CYP450 3A4 inhibitorNon-inhibitor0.7362
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7776
Ames testNon AMES toxic0.7066
CarcinogenicityNon-carcinogens0.959
BiodegradationNot ready biodegradable0.5214
Rat acute toxicity1.9817 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9181
hERG inhibition (predictor II)Non-inhibitor0.7277
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-MSsplash10-001u-2920000000-99bd196e0e7839ebb39f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-0590000000-bd752c6c07c6319eae70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-77b492eda2eb57886951
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-0980000000-d761fc884e34ba4684c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-0940000000-3e7aa46ea6ad160d56fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8i-1900000000-92bdaf7bc8be31c11566
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fbc-2920000000-9510d42c41e26c152c56
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]-144.13834
predicted
DeepCCS 1.0 (2019)
[M+H]+146.5339
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.44643
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. CREB-binding protein
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Acetylates histones, giving a specific tag for transcriptional activation. Also acetylates non-histone proteins, like NCOA3 and FOXO1. Binds specifically to phosphorylated CREB and enhances its tra...
Gene Name
CREBBP
Uniprot ID
Q92793
Uniprot Name
CREB-binding protein
Molecular Weight
265349.765 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. [Article]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52