Identification
- Generic Name
- 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
- DrugBank Accession Number
- DB07698
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine (DB07698)
- Weight
- Average: 335.79
Monoisotopic: 335.09377318 - Chemical Formula
- C18H14ClN5
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase haspin 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Pyrazolo[1,5-a]pyrimidines / Aniline and substituted anilines / Chlorobenzenes / Aminopyrimidines and derivatives / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Primary amines show 3 more
- Substituents
- Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JDNMRPIWJIDDAY-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
- IUPAC Name
- 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
- SMILES
- NC1=CC=CC(=C1)C1=C2N=C(NC3=CC=CC(Cl)=C3)C=CN2N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6419789
- PubChem Substance
- 99444169
- ChemSpider
- 4925420
- ZINC
- ZINC000033943533
- PDBe Ligand
- DZO
- PDB Entries
- 3e7v
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 0.00512 mg/mL ALOGPS logP 3.95 ALOGPS logP 4.11 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 14.88 Chemaxon pKa (Strongest Basic) 3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 68.24 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 107.21 m3·mol-1 Chemaxon Polarizability 34.52 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 + 1.0 Blood Brain Barrier + 0.9417 Caco-2 permeable + 0.683 P-glycoprotein substrate Non-substrate 0.7323 P-glycoprotein inhibitor I Non-inhibitor 0.933 P-glycoprotein inhibitor II Non-inhibitor 0.5725 Renal organic cation transporter Non-inhibitor 0.7576 CYP450 2C9 substrate Non-substrate 0.8937 CYP450 2D6 substrate Non-substrate 0.9044 CYP450 3A4 substrate Non-substrate 0.5815 CYP450 1A2 substrate Inhibitor 0.8921 CYP450 2C9 inhibitor Inhibitor 0.737 CYP450 2D6 inhibitor Non-inhibitor 0.9489 CYP450 2C19 inhibitor Inhibitor 0.9009 CYP450 3A4 inhibitor Non-inhibitor 0.674 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8555 Ames test AMES toxic 0.5166 Carcinogenicity Non-carcinogens 0.7563 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5385 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9538 hERG inhibition (predictor II) Non-inhibitor 0.7633
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase activity
- Specific Function
- Serine/threonine-protein kinase that phosphorylates histone H3 at 'Ser-3' (H3T3ph) during mitosis. This positions and activates AURKB and other components of the chromosomal passenger complex (CPC)...
- Gene Name
- GSG2
- Uniprot ID
- Q8TF76
- Uniprot Name
- Serine/threonine-protein kinase haspin
- Molecular Weight
- 88494.565 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 21:25 / Updated at June 12, 2020 16:52