6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One
- DrugBank Accession Number
- DB03507
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One (DB03507)
- Weight
- Average: 456.538
Monoisotopic: 456.092596528 - Chemical Formula
- C21H20N4O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UTumor necrosis factor receptor superfamily member 1A Not Available Humans - 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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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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Thienopyrroles / 2,3,5-trisubstituted thiophenes / Nitroaromatic compounds / Morpholines / Pyrroles / Heteroaromatic compounds / Trialkylamines / Thioureas / Amino acids and derivatives / Propargyl-type 1,3-dipolar organic compounds show 7 more
- Substituents
- 2,3,5-trisubstituted thiophene / Allyl-type 1,3-dipolar organic compound / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / C-nitro compound / Carboxylic acid derivative / Dialkyl ether / Ether show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- C-nitro compound, morpholines, thienopyrroloimidazole (CHEBI:40211)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UXGUZFZBZPPZGL-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
- IUPAC Name
- 10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one
- SMILES
- [O-][N+](=O)C1=CC(=CC=C1)C1=CC2=C(S1)C=C1N2C(=S)N(CCCN2CCOCC2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4470566
- PubChem Substance
- 46507367
- ChemSpider
- 3668969
- ZINC
- ZINC000012503715
- PDBe Ligand
- 703
- PDB Entries
- 1ft4
Clinical Trials
- Clinical Trials
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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 0.0214 mg/mL ALOGPS logP 4.08 ALOGPS logP 3.29 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) 6.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 80.85 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 122.12 m3·mol-1 Chemaxon Polarizability 48.49 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9436 Blood Brain Barrier + 0.7913 Caco-2 permeable - 0.5957 P-glycoprotein substrate Non-substrate 0.5061 P-glycoprotein inhibitor I Inhibitor 0.5981 P-glycoprotein inhibitor II Inhibitor 0.5697 Renal organic cation transporter Non-inhibitor 0.6489 CYP450 2C9 substrate Non-substrate 0.8076 CYP450 2D6 substrate Non-substrate 0.8008 CYP450 3A4 substrate Substrate 0.5851 CYP450 1A2 substrate Non-inhibitor 0.7963 CYP450 2C9 inhibitor Inhibitor 0.6788 CYP450 2D6 inhibitor Non-inhibitor 0.915 CYP450 2C19 inhibitor Non-inhibitor 0.5206 CYP450 3A4 inhibitor Non-inhibitor 0.5498 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8765 Ames test AMES toxic 0.7279 Carcinogenicity Non-carcinogens 0.7698 Biodegradation Not ready biodegradable 0.9672 Rat acute toxicity 2.5381 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5892 hERG inhibition (predictor II) Inhibitor 0.5955
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 194.92123 predictedDeepCCS 1.0 (2019) [M+H]+ 197.3168 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.28865 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor for TNFSF2/TNF-alpha and homotrimeric TNFSF1/lymphotoxin-alpha. The adapter molecule FADD recruits caspase-8 to the activated receptor. The resulting death-inducing signaling complex (DISC) performs caspase-8 proteolytic activation which initiates the subsequent cascade of caspases (aspartate-specific cysteine proteases) mediating apoptosis. Contributes to the induction of non-cytocidal TNF effects including anti-viral state and activation of the acid sphingomyelinase
- Specific Function
- tumor necrosis factor binding
- Gene Name
- TNFRSF1A
- Uniprot ID
- P19438
- Uniprot Name
- Tumor necrosis factor receptor superfamily member 1A
- Molecular Weight
- 50494.3 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52