1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
Identification
- Name
- 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
- Accession Number
- DB08355
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
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Learn More- Structure
Structure for 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid (DB08355)
- Weight
- Average: 321.3333
Monoisotopic: 321.122574749 - Chemical Formula
- C17H15N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolines
- Alternative Parents
- Pyrazole carboxylic acids and derivatives / Aniline and substituted anilines / Aminopyrimidines and derivatives / Heteroaromatic compounds / Amino acids / Secondary amines / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboxylic acid show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZOBRPBVIEUWYJR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
- IUPAC Name
- 1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
- SMILES
- CN1N=C(C(O)=O)C2=C1C1=NC(NC3=CC=CC=C3)=NC=C1CC2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129603
- PubChem Substance
- 99444826
- ChemSpider
- 24673106
- BindingDB
- 50318080
- ChEMBL
- CHEMBL1098060
- ZINC
- ZINC000039001795
- PDBe Ligand
- P49
- PDB Entries
- 2wip
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 0.244 mg/mL ALOGPS logP 2.62 ALOGPS logP 2.85 ChemAxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.19 ChemAxon pKa (Strongest Basic) 2.18 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 92.93 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 99.86 m3·mol-1 ChemAxon Polarizability 33.92 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 + 0.9875 Blood Brain Barrier + 0.7424 Caco-2 permeable + 0.5163 P-glycoprotein substrate Non-substrate 0.5703 P-glycoprotein inhibitor I Non-inhibitor 0.7588 P-glycoprotein inhibitor II Non-inhibitor 0.5475 Renal organic cation transporter Non-inhibitor 0.7484 CYP450 2C9 substrate Non-substrate 0.7075 CYP450 2D6 substrate Non-substrate 0.8344 CYP450 3A4 substrate Non-substrate 0.5928 CYP450 1A2 substrate Non-inhibitor 0.6634 CYP450 2C9 inhibitor Non-inhibitor 0.8809 CYP450 2D6 inhibitor Non-inhibitor 0.8335 CYP450 2C19 inhibitor Non-inhibitor 0.9159 CYP450 3A4 inhibitor Non-inhibitor 0.8424 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6905 Ames test AMES toxic 0.5688 Carcinogenicity Non-carcinogens 0.9422 Biodegradation Not ready biodegradable 0.9608 Rat acute toxicity 2.5257 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.736 hERG inhibition (predictor II) Non-inhibitor 0.7624
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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. [PubMed:10592235]
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:31 / Updated on June 12, 2020 10:52
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