5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide
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Identification
- Generic Name
- 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide
- DrugBank Accession Number
- DB03228
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 351.143
Monoisotopic: 350.018474928 - Chemical Formula
- C11H12Cl2N4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOxygen-insensitive NAD(P)H nitroreductase Not Available Escherichia 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
- 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 dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Dinitroanilines
- Alternative Parents
- Aminobenzamides / Benzamides / Nitrobenzenes / Benzoyl derivatives / Dialkylarylamines / Nitroaromatic compounds / Nitrogen mustard compounds / Primary carboxylic acid amides / Amino acids and derivatives / Propargyl-type 1,3-dipolar organic compounds show 8 more
- Substituents
- Alkyl chloride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Amine / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aromatic homomonocyclic compound / Benzamide / Benzoic acid or derivatives show 26 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- EB8R4ME372
- CAS number
- Not Available
- InChI Key
- DQMALWRRERBILB-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
- IUPAC Name
- 5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide
- SMILES
- NC(=O)C1=C(C=C(C(=C1)N(CCCl)CCCl)[N+]([O-])=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 126690
- PubChem Substance
- 46506889
- ChemSpider
- 112539
- BindingDB
- 50004694
- ChEMBL
- CHEMBL281812
- ZINC
- ZINC000003930679
- PDBe Ligand
- SN2
- PDB Entries
- 1oo6
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 0.00931 mg/mL ALOGPS logP 1.83 ALOGPS logP 2.14 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 10.98 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 132.61 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 80.89 m3·mol-1 Chemaxon Polarizability 30.67 Å3 Chemaxon Number of Rings 1 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 + 0.9636 Blood Brain Barrier + 0.9404 Caco-2 permeable - 0.5648 P-glycoprotein substrate Non-substrate 0.6054 P-glycoprotein inhibitor I Non-inhibitor 0.8776 P-glycoprotein inhibitor II Non-inhibitor 0.9024 Renal organic cation transporter Non-inhibitor 0.7486 CYP450 2C9 substrate Non-substrate 0.8722 CYP450 2D6 substrate Non-substrate 0.8163 CYP450 3A4 substrate Non-substrate 0.5238 CYP450 1A2 substrate Non-inhibitor 0.613 CYP450 2C9 inhibitor Non-inhibitor 0.6424 CYP450 2D6 inhibitor Non-inhibitor 0.8444 CYP450 2C19 inhibitor Inhibitor 0.6567 CYP450 3A4 inhibitor Non-inhibitor 0.5509 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6539 Ames test AMES toxic 0.9018 Carcinogenicity Non-carcinogens 0.5339 Biodegradation Not ready biodegradable 0.9366 Rat acute toxicity 2.5190 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5868 hERG inhibition (predictor II) Non-inhibitor 0.6849
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0uk9-4098000000-557fbfa2925ca667d391 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]- 165.85811 predictedDeepCCS 1.0 (2019) [M+H]+ 168.70648 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.20377 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nad(p)h nitroreductase activity
- Specific Function
- Reduction of a variety of nitroaromatic compounds using NADH (and to lesser extent NADPH) as source of reducing equivalents; two electrons are transferred. Capable of reducing nitrofurazone, quinon...
- Gene Name
- nfsB
- Uniprot ID
- P38489
- Uniprot Name
- Oxygen-insensitive NAD(P)H nitroreductase
- Molecular Weight
- 23904.99 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