Identification
NameN,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
Accession NumberDB08751
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 293.2786
Monoisotopic: 293.112403993
Chemical FormulaC12H15N5O4
InChI KeyYSVJZZZGPPWEIC-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
GTPase HRasProteinunknownNot AvailableHumanP01112 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassBenzoxadiazoles
Direct ParentBenzoxadiazoles
Alternative ParentsNitroaromatic compounds / Dialkylarylamines / Benzenoids / Tertiary carboxylic acid amides / Acetamides / Heteroaromatic compounds / Furazans / Amino acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds
SubstituentsBenzoxadiazole / Nitroaromatic compound / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Benzenoid / Azole / Furazan / Oxadiazole / Tertiary carboxylic acid amide / Acetamide
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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
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 June 11, 2017 21:20