(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One
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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
- Weight
- Average: 240.3003
Monoisotopic: 240.126263144 - Chemical Formula
- C15H16N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCell division protein ZipA Not Available Escherichia coli (strain K12) UCell division protein ZipA homolog Not Available Shigella flexneri - 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 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
- External Links
- PDB Entries
- 1s1j
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 1.07 mg/mL ALOGPS logP 2.37 ALOGPS logP 2.1 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.44 Chemaxon pKa (Strongest Basic) 3.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 36.1 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 71.22 m3·mol-1 Chemaxon Polarizability 27 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9945 Blood Brain Barrier + 0.9823 Caco-2 permeable + 0.6286 P-glycoprotein substrate Substrate 0.7272 P-glycoprotein inhibitor I Inhibitor 0.6306 P-glycoprotein inhibitor II Non-inhibitor 0.6224 Renal organic cation transporter Inhibitor 0.8028 CYP450 2C9 substrate Non-substrate 0.8465 CYP450 2D6 substrate Substrate 0.6672 CYP450 3A4 substrate Substrate 0.5272 CYP450 1A2 substrate Inhibitor 0.7105 CYP450 2C9 inhibitor Non-inhibitor 0.775 CYP450 2D6 inhibitor Inhibitor 0.6705 CYP450 2C19 inhibitor Non-inhibitor 0.8237 CYP450 3A4 inhibitor Non-inhibitor 0.8546 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5645 Ames test Non AMES toxic 0.7153 Carcinogenicity Non-carcinogens 0.9729 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7521 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5139 hERG inhibition (predictor II) Non-inhibitor 0.5238
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03dj-4690000000-f86486564ee3b5525060 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-6f9eec3ded5ff13a582e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-bed6a8fdef5e4e9d1e47 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-054cda40d3bb22e6d308 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-b089c826a6d166cd3758 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01oy-2930000000-f5eada9eef793ed5e480 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0910000000-9d6ae294f726790f70fa 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]- 150.74403 predictedDeepCCS 1.0 (2019) [M+H]+ 153.13965 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.1505 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCell division protein ZipA
- 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
- 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]
2. DetailsCell division protein ZipA homolog
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52