(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One

Identification

Generic Name
(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One
DrugBank Accession Number
DB02191
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 240.3003
Monoisotopic: 240.126263144
Chemical Formula
C15H16N2O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCell division protein ZipA homologNot AvailableShigella flexneri
UCell division protein ZipANot AvailableEscherichia coli (strain K12)
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
Medicalerrors
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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 beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Pyridoindoles
Direct Parent
Beta carbolines
Alternative Parents
Quinolizines / Indoles / Aryl alkyl ketones / Aralkylamines / Piperidines / Benzenoids / Vinylogous amides / Pyrroles / Heteroaromatic compounds / Trialkylamines
show 4 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid / Beta-carboline / Heteroaromatic compound / Hydrocarbon derivative
show 14 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
PGKUSHWBQJPFOP-LBPRGKRZSA-N
InChI
InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1
IUPAC Name
(12bS)-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-7-one
SMILES
[H][C@@]12CCCC[N@]1CC(=O)C1=C2NC2=C1C=CC=C2

References

General References
Not Available
PubChem Compound
11987779
PubChem Substance
46506737
ChemSpider
10160256
PDBe Ligand
IQZ
PDB Entries
1s1j

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 Solubility1.07 mg/mLALOGPS
logP2.37ALOGPS
logP2.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.44ChemAxon
pKa (Strongest Basic)3.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.1 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.22 m3·mol-1ChemAxon
Polarizability27.17 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9945
Blood Brain Barrier+0.9823
Caco-2 permeable+0.6286
P-glycoprotein substrateSubstrate0.7272
P-glycoprotein inhibitor IInhibitor0.6306
P-glycoprotein inhibitor IINon-inhibitor0.6224
Renal organic cation transporterInhibitor0.8028
CYP450 2C9 substrateNon-substrate0.8465
CYP450 2D6 substrateSubstrate0.6672
CYP450 3A4 substrateSubstrate0.5272
CYP450 1A2 substrateInhibitor0.7105
CYP450 2C9 inhibitorNon-inhibitor0.775
CYP450 2D6 inhibitorInhibitor0.6705
CYP450 2C19 inhibitorNon-inhibitor0.8237
CYP450 3A4 inhibitorNon-inhibitor0.8546
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5645
Ames testNon AMES toxic0.7153
CarcinogenicityNon-carcinogens0.9729
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7521 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5139
hERG inhibition (predictor II)Non-inhibitor0.5238
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

Targets

Drugtargets
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Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential cell division protein that stabilizes the FtsZ protofilaments by cross-linking them and that serves as a cytoplasmic membrane anchor for the Z ring. Also required for the recruitment to t...
Gene Name
zipA
Uniprot ID
Q83QN9
Uniprot Name
Cell division protein ZipA
Molecular Weight
36347.97 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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential cell division protein that stabilizes the FtsZ protofilaments by cross-linking them and that serves as a cytoplasmic membrane anchor for the Z ring (PubMed:9008158, PubMed:11847116, PubMe...
Gene Name
zipA
Uniprot ID
P77173
Uniprot Name
Cell division protein ZipA
Molecular Weight
36475.105 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52