N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide
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Identification
- Generic Name
- N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide
- DrugBank Accession Number
- DB01967
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 403.538
Monoisotopic: 403.192962499 - Chemical Formula
- C21H29N3O3S
- 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
- N-alkylindoles / Indoles / Aryl alkyl ketones / Aralkylamines / Benzenoids / Substituted pyrroles / Piperidines / Organic sulfonamides / Organosulfonamides / Vinylogous amides show 7 more
- Substituents
- Amine / Aminosulfonyl compound / Aralkylamine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Benzenoid / Beta-carboline / Heteroaromatic compound show 22 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
- LICJTIDRHJECTD-SFHVURJKSA-N
- InChI
- InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
- IUPAC Name
- N-{3-[(12bS)-7-oxo-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-12-yl]propyl}propane-2-sulfonamide
- SMILES
- [H][C@@]12CCCC[N@]1CC(=O)C1=C2N(CCCNS(=O)(=O)C(C)C)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987780
- PubChem Substance
- 46506782
- ChemSpider
- 10160257
- ZINC
- ZINC000016051423
- PDBe Ligand
- WAC
- PDB Entries
- 1s1s
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 0.288 mg/mL ALOGPS logP 2.3 ALOGPS logP 1.98 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) 3.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.41 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 111.39 m3·mol-1 Chemaxon Polarizability 44.7 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier + 0.824 Caco-2 permeable - 0.6857 P-glycoprotein substrate Substrate 0.6789 P-glycoprotein inhibitor I Inhibitor 0.6977 P-glycoprotein inhibitor II Non-inhibitor 0.7546 Renal organic cation transporter Non-inhibitor 0.6555 CYP450 2C9 substrate Non-substrate 0.7192 CYP450 2D6 substrate Non-substrate 0.6721 CYP450 3A4 substrate Substrate 0.6431 CYP450 1A2 substrate Non-inhibitor 0.8249 CYP450 2C9 inhibitor Non-inhibitor 0.8531 CYP450 2D6 inhibitor Non-inhibitor 0.7054 CYP450 2C19 inhibitor Non-inhibitor 0.6294 CYP450 3A4 inhibitor Non-inhibitor 0.5277 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5969 Ames test Non AMES toxic 0.615 Carcinogenicity Non-carcinogens 0.6816 Biodegradation Not ready biodegradable 0.979 Rat acute toxicity 2.5473 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5297 hERG inhibition (predictor II) Inhibitor 0.7169
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0010900000-b265aee04451f1db1c96 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-59fa952b60f8fd1f6664 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0190500000-729f5b417f224dfb561c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2070900000-e96a0dc60ecf3690bf4a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000x-2090000000-fd04ca3fc9c78d6336ab Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-4389100000-6b10ac9352af8a20a1ab 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]- 192.37941 predictedDeepCCS 1.0 (2019) [M+H]+ 194.73741 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.4877 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