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Identification
Name4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
Accession NumberDB07125
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 326.3498
Monoisotopic: 326.137890462
Chemical FormulaC17H18N4O3
InChI KeyKKZYGUVAFJCULH-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Death-associated protein kinase 3ProteinunknownNot AvailableHumanO43293 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.6256
Caco-2 permeable-0.5988
P-glycoprotein substrateSubstrate0.6466
P-glycoprotein inhibitor INon-inhibitor0.9431
P-glycoprotein inhibitor IINon-inhibitor0.9807
Renal organic cation transporterNon-inhibitor0.9059
CYP450 2C9 substrateNon-substrate0.7744
CYP450 2D6 substrateNon-substrate0.8291
CYP450 3A4 substrateNon-substrate0.6645
CYP450 1A2 substrateNon-inhibitor0.5367
CYP450 2C9 inhibitorNon-inhibitor0.6997
CYP450 2D6 inhibitorNon-inhibitor0.8619
CYP450 2C19 inhibitorNon-inhibitor0.8214
CYP450 3A4 inhibitorNon-inhibitor0.7218
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6761
Ames testNon AMES toxic0.6394
CarcinogenicityNon-carcinogens0.7234
BiodegradationNot ready biodegradable0.9946
Rat acute toxicity2.4851 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9821
hERG inhibition (predictor II)Non-inhibitor0.8983
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.073 mg/mLALOGPS
logP1.99ALOGPS
logP0.92ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)4.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.75 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity101.79 m3·mol-1ChemAxon
Polarizability34.33 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 4-phenylimidazole
  • 5-phenylimidazole
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Secondary aliphatic/aromatic amine
  • Aminopyridazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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 contraction. Regulates both type I (caspase-dependent) apoptotic and type II (caspase-independent) autophagic cell deaths signal, depending on the cellular setting. Involved in regulation of starvation-...
Gene Name:
DAPK3
Uniprot ID:
O43293
Molecular Weight:
52535.165 Da
References
  1. 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 ]
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Drug created on September 15, 2010 15:19 / Updated on August 17, 2016 12:24