NAV

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

识别

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
 3D
Similar Structures
Weight
Average: 403.538
Monoisotopic: 403.192962499
Chemical Formula
C21H29N3O3S
Synonyms
Not Available

Pharmacology

指示

Not Available

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Contraindications & Blackbox Warnings
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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
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毒性

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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

一般引用
Not Available
PubChem Compound
11987780
PubChem Substance
46506782
ChemSpider
10160257
ZINC
ZINC000016051423
PDBe Ligand
WAC
PDB Entries
1s1s

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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规则 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
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.Cell 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
分子量
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]
Details 2.Cell 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
分子量
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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52