4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
Star0
Identification
- Generic Name
- 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
- DrugBank Accession Number
- DB07125
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 326.3498
Monoisotopic: 326.137890462 - Chemical Formula
- C17H18N4O3
- 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 UDeath-associated protein kinase 3 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Benzoic acids / Benzoyl derivatives / Secondary alkylarylamines / Aminopyridazines / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids show 5 more
- Substituents
- 4-phenylimidazole / 5-phenylimidazole / Alcohol / Amine / Amino acid / Amino acid or derivatives / Aminopyridazine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 21 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
- KKZYGUVAFJCULH-CYBMUJFWSA-N
- InChI
- InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
- IUPAC Name
- 4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
- SMILES
- [H][C@@](CC)(CO)NC1=NN2C(C=C1)=NC=C2C1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24180718
- PubChem Substance
- 99443596
- ChemSpider
- 25057456
- ZINC
- ZINC000033943568
- PDBe Ligand
- 4RB
- PDB Entries
- 3bqr
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 0.073 mg/mL ALOGPS logP 1.99 ALOGPS logP 1.61 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) 4.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.75 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 101.79 m3·mol-1 Chemaxon Polarizability 34.33 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.6256 Caco-2 permeable - 0.5988 P-glycoprotein substrate Substrate 0.6466 P-glycoprotein inhibitor I Non-inhibitor 0.9431 P-glycoprotein inhibitor II Non-inhibitor 0.9807 Renal organic cation transporter Non-inhibitor 0.9059 CYP450 2C9 substrate Non-substrate 0.7744 CYP450 2D6 substrate Non-substrate 0.8291 CYP450 3A4 substrate Non-substrate 0.6645 CYP450 1A2 substrate Non-inhibitor 0.5367 CYP450 2C9 inhibitor Non-inhibitor 0.6997 CYP450 2D6 inhibitor Non-inhibitor 0.8619 CYP450 2C19 inhibitor Non-inhibitor 0.8214 CYP450 3A4 inhibitor Non-inhibitor 0.7218 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6761 Ames test Non AMES toxic 0.6394 Carcinogenicity Non-carcinogens 0.7234 Biodegradation Not ready biodegradable 0.9946 Rat acute toxicity 2.4851 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9821 hERG inhibition (predictor II) Non-inhibitor 0.8983
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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsDeath-associated protein kinase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rho gtpase binding
- Specific Function
- Serine/threonine kinase which is involved in the regulation of apoptosis, autophagy, transcription, translation and actin cytoskeleton reorganization. Involved in the regulation of smooth muscle co...
- Gene Name
- DAPK3
- Uniprot ID
- O43293
- Uniprot Name
- Death-associated protein kinase 3
- Molecular Weight
- 52535.165 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 21:19 / Updated at June 12, 2020 16:52