NAV

(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

Identification

Generic Name
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
DrugBank Accession Number
DB08004
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 311.3815
Monoisotopic: 311.174610319
Chemical Formula
C17H21N5O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase haspinNot AvailableHumans
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
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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
Aniline and substituted anilines / Secondary alkylarylamines / Aminopyridazines / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Primary alcohols / Organopnictogen compounds
show 1 more
Substituents
4-phenylimidazole / 5-phenylimidazole / Alcohol / Amine / Aminopyridazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound
show 14 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
PUMVONFFLKPPIM-CQSZACIVSA-N
InChI
InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
IUPAC Name
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
SMILES
[H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C

References

General References
Not Available
PubChem Compound
46937115
PubChem Substance
99444475
ChemSpider
25059149
ZINC
ZINC000053683329
PDBe Ligand
IZZ
PDB Entries
3f2n

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.089 mg/mLALOGPS
logP2.21ALOGPS
logP2.07Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)4.18Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area88.47 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity103.7 m3·mol-1Chemaxon
Polarizability34.12 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7926
Caco-2 permeable-0.5591
P-glycoprotein substrateSubstrate0.6177
P-glycoprotein inhibitor INon-inhibitor0.9412
P-glycoprotein inhibitor IINon-inhibitor0.9121
Renal organic cation transporterNon-inhibitor0.8331
CYP450 2C9 substrateNon-substrate0.8126
CYP450 2D6 substrateNon-substrate0.8153
CYP450 3A4 substrateNon-substrate0.5656
CYP450 1A2 substrateInhibitor0.7207
CYP450 2C9 inhibitorNon-inhibitor0.7312
CYP450 2D6 inhibitorNon-inhibitor0.8593
CYP450 2C19 inhibitorNon-inhibitor0.8359
CYP450 3A4 inhibitorNon-inhibitor0.6098
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6967
Ames testNon AMES toxic0.6191
CarcinogenicityNon-carcinogens0.648
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4793 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9704
hERG inhibition (predictor II)Non-inhibitor0.8029
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Serine/threonine-protein kinase haspin
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
  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. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52