N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

Identification

Name
N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
Accession Number
DB08751
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 293.2786
Monoisotopic: 293.112403993
Chemical Formula
C12H15N5O4
InChI Key
YSVJZZZGPPWEIC-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
IUPAC Name
N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
SMILES
CN(CCN(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O)C(C)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGTPase HRasNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6857727
PubChem Substance
99445222
ChemSpider
5257058
HET
XY2
PDB Entries
2ce2 / 2cl0 / 2cl6 / 2cl7 / 2clc / 2evw

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.503 mg/mLALOGPS
logP1.46ALOGPS
logP0.62ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area108.29 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity76.18 m3·mol-1ChemAxon
Polarizability28.04 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9308
Blood Brain Barrier+0.8637
Caco-2 permeable-0.5756
P-glycoprotein substrateSubstrate0.594
P-glycoprotein inhibitor INon-inhibitor0.8406
P-glycoprotein inhibitor IIInhibitor0.5634
Renal organic cation transporterNon-inhibitor0.7483
CYP450 2C9 substrateNon-substrate0.8498
CYP450 2D6 substrateNon-substrate0.801
CYP450 3A4 substrateSubstrate0.6324
CYP450 1A2 substrateNon-inhibitor0.7919
CYP450 2C9 inhibitorNon-inhibitor0.8078
CYP450 2D6 inhibitorNon-inhibitor0.9074
CYP450 2C19 inhibitorNon-inhibitor0.8309
CYP450 3A4 inhibitorNon-inhibitor0.9404
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9263
Ames testAMES toxic0.8375
CarcinogenicityNon-carcinogens0.7021
BiodegradationNot ready biodegradable0.893
Rat acute toxicity2.5526 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6469
hERG inhibition (predictor II)Non-inhibitor0.8035
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzoxadiazoles
Sub Class
Not Available
Direct Parent
Benzoxadiazoles
Alternative Parents
Nitroaromatic compounds / Dialkylarylamines / Benzenoids / Tertiary carboxylic acid amides / Heteroaromatic compounds / Furazans / Acetamides / Amino acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds
show 5 more
Substituents
Benzoxadiazole / Nitroaromatic compound / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Benzenoid / Azole / Furazan / Oxadiazole / Tertiary carboxylic acid amide / Acetamide
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein c-terminus binding
Specific Function
Ras proteins bind GDP/GTP and possess intrinsic GTPase activity.
Gene Name
HRAS
Uniprot ID
P01112
Uniprot Name
GTPase HRas
Molecular Weight
21297.97 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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on December 01, 2017 16:08