Identification
- Generic Name
- N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
- DrugBank Accession Number
- DB07382
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (DB07382)
- Weight
- Average: 332.3625
Monoisotopic: 332.149792552 - Chemical Formula
- C17H16N8
- 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/endoribonuclease IRE1 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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Imidazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WJNBSTLIALIIEW-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
- IUPAC Name
- N2-(1H-1,3-benzodiazol-5-yl)-N4-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
- SMILES
- C1CC1C1=NNC(NC2=CC=NC(NC3=CC4=C(NC=N4)C=C3)=N2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42627755
- PubChem Substance
- 99443853
- ChemSpider
- 25057507
- ZINC
- ZINC000040163635
- PDBe Ligand
- APJ
- PDB Entries
- 3fbv / 3sdj
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 0.0213 mg/mL ALOGPS logP 3.43 ALOGPS logP 2.79 ChemAxon logS -4.2 ALOGPS pKa (Strongest Acidic) 12.38 ChemAxon pKa (Strongest Basic) 6.68 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 107.2 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 93.8 m3·mol-1 ChemAxon Polarizability 35.98 Å3 ChemAxon Number of Rings 5 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 + 0.9969 Blood Brain Barrier + 0.9155 Caco-2 permeable + 0.5229 P-glycoprotein substrate Non-substrate 0.6155 P-glycoprotein inhibitor I Non-inhibitor 0.8519 P-glycoprotein inhibitor II Non-inhibitor 0.6675 Renal organic cation transporter Non-inhibitor 0.7158 CYP450 2C9 substrate Non-substrate 0.8151 CYP450 2D6 substrate Non-substrate 0.8424 CYP450 3A4 substrate Non-substrate 0.6845 CYP450 1A2 substrate Inhibitor 0.8205 CYP450 2C9 inhibitor Non-inhibitor 0.7232 CYP450 2D6 inhibitor Non-inhibitor 0.8296 CYP450 2C19 inhibitor Non-inhibitor 0.6683 CYP450 3A4 inhibitor Inhibitor 0.6613 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6972 Ames test Non AMES toxic 0.6509 Carcinogenicity Non-carcinogens 0.9009 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5022 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8739 hERG inhibition (predictor II) Non-inhibitor 0.8058
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 serine/threonine kinase activity
- Specific Function
- Senses unfolded proteins in the lumen of the endoplasmic reticulum via its N-terminal domain which leads to enzyme auto-activation. The active endoribonuclease domain splices XBP1 mRNA to generate ...
- Gene Name
- ERN1
- Uniprot ID
- O75460
- Uniprot Name
- Serine/threonine-protein kinase/endoribonuclease IRE1
- Molecular Weight
- 109734.08 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 21:21 / Updated at June 12, 2020 16:52