HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
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Identification
- Generic Name
- HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
- DrugBank Accession Number
- DB08218
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 373.3681
Monoisotopic: 373.128722759 - Chemical Formula
- C19H15N7O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-A2 Not Available Humans UCyclin-dependent kinase 2 Not Available Humans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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-yl)methyl]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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987556
- PubChem Substance
- 99444689
- ChemSpider
- 22377720
- ZINC
- ZINC000103550302
- PDBe Ligand
- MTW
- PDB Entries
- 2c5x / 2c5y
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 0.0619 mg/mL ALOGPS logP 2.62 ALOGPS logP 2.76 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 11.58 Chemaxon pKa (Strongest Basic) 2.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 113.61 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 118.1 m3·mol-1 Chemaxon Polarizability 37.56 Å3 Chemaxon Number of Rings 4 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 + 0.9973 Blood Brain Barrier + 0.9613 Caco-2 permeable + 0.5226 P-glycoprotein substrate Non-substrate 0.6911 P-glycoprotein inhibitor I Non-inhibitor 0.8553 P-glycoprotein inhibitor II Non-inhibitor 0.6742 Renal organic cation transporter Inhibitor 0.603 CYP450 2C9 substrate Non-substrate 0.8278 CYP450 2D6 substrate Non-substrate 0.8235 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.7815 CYP450 2C9 inhibitor Inhibitor 0.5781 CYP450 2D6 inhibitor Non-inhibitor 0.9499 CYP450 2C19 inhibitor Inhibitor 0.5742 CYP450 3A4 inhibitor Non-inhibitor 0.8525 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7561 Ames test AMES toxic 0.8 Carcinogenicity Non-carcinogens 0.8152 Biodegradation Not ready biodegradable 0.9757 Rat acute toxicity 2.6393 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5961 hERG inhibition (predictor II) Non-inhibitor 0.849
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 185.54051 predictedDeepCCS 1.0 (2019) [M+H]+ 187.93608 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.92784 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-A2
- Kind
- Protein
- Organism
- Humans
- 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
- 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]
2. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- 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
- 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 September 15, 2010 21:29 / Updated at June 12, 2020 16:52