HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

Identification

Name
HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Accession Number
DB08218
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: 373.3681
Monoisotopic: 373.128722759
Chemical Formula
C19H15N7O2
InChI Key
PLQVWKCQWFFUFJ-NMWGTECJSA-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
(2Z)-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHuman
UCyclin-dependent kinase 2Not 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
11987556
PubChem Substance
99444689
ChemSpider
22377720
HET
MTW
PDB Entries
2c5x / 2c5y

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 Solubility0.0619 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
Polarizability37.56 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Classification
Not classified

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
Uniprot Name
Cyclin-A2
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, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
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]

Drug created on September 15, 2010 15:29 / Updated on December 01, 2017 16:02