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Identification
NameHYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Accession NumberDB08218
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 373.3681
Monoisotopic: 373.128722759
Chemical FormulaC19H15N7O2
InChI KeyInChIKey=PLQVWKCQWFFUFJ-FCDQGJHFSA-N
InChI
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+
IUPAC Name
(2E)-N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,5-dihydropyrimidin-2-imine
SMILES
[O-][N+](=O)C1=CC=CC(=C1)\N=C1/N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Phenylmethylamine
  • 2,5-dihydropyrimidine
  • Hydropyrimidine
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azole
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.9613
Caco-2 permeable+0.5226
P-glycoprotein substrateNon-substrate0.6911
P-glycoprotein inhibitor INon-inhibitor0.8553
P-glycoprotein inhibitor IINon-inhibitor0.6742
Renal organic cation transporterInhibitor0.603
CYP450 2C9 substrateNon-substrate0.8278
CYP450 2D6 substrateNon-substrate0.8235
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.7815
CYP450 2C9 inhibitorInhibitor0.5781
CYP450 2D6 inhibitorNon-inhibitor0.9499
CYP450 2C19 inhibitorInhibitor0.5742
CYP450 3A4 inhibitorNon-inhibitor0.8525
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7561
Ames testAMES toxic0.8
CarcinogenicityNon-carcinogens0.8152
BiodegradationNot ready biodegradable0.9757
Rat acute toxicity2.6393 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5961
hERG inhibition (predictor II)Non-inhibitor0.849
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0619 mg/mLALOGPS
logP2.62ALOGPS
logP2.76ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)2.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area113.61 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity118.1 m3·mol-1ChemAxon
Polarizability38.15 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Not Available
Specific Function:
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name:
CCNA2
Uniprot ID:
P20248
Molecular Weight:
48550.365 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
Molecular Weight:
33929.215 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 ]
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Drug created on September 15, 2010 15:29 / Updated on August 17, 2016 12:24