NAV

SGI-1776

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
SGI-1776
DrugBank Accession Number
DB12494
Background

SGI-1776 has been used in trials studying the treatment of Prostate Cancer, Non-Hodgkins Lymphoma, and Relapsed/Refractory Leukemias.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 405.425
Monoisotopic: 405.177644837
Chemical Formula
C20H22F3N5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Phenoxy compounds / Phenol ethers / Secondary alkylarylamines / Aminopyridazines / Piperidines / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Trihalomethanes / Trialkylamines
show 6 more
Substituents
4-phenylimidazole / 5-phenylimidazole / Alkyl fluoride / Alkyl halide / Amine / Aminopyridazine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Halomethane
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
72AUA0603W
CAS number
1025065-69-3
InChI Key
MHXGEROHKGDZGO-UHFFFAOYSA-N
InChI
InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
IUPAC Name
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILES
CN1CCC(CNC2=NN3C(C=C2)=NC=C3C2=CC=CC(OC(F)(F)F)=C2)CC1

References

General References
Not Available
PubChem Compound
24795070
PubChem Substance
347828729
ChemSpider
28497930
BindingDB
50364776
ChEBI
95061
ChEMBL
CHEMBL1952329
ZINC
ZINC000068205235

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedOtherNon-Hodgkin's Lymphoma (NHL) / Prostate Cancer1
1WithdrawnTreatmentRelapsed/Refractory Leukemias1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0141 mg/mLALOGPS
logP4.53ALOGPS
logP4.21Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)9.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.69 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.63 m3·mol-1Chemaxon
Polarizability39.98 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-e022cc8f1e662a93a0e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0002900000-197a0f8c0e02739fe691
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0023900000-303153561284a662e45f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0300900000-fffc7c74a689f9fa4f14
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-7319100000-f9f045b2860cfe1ea81e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-1962100000-551c8478831177eac925
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.63945
predicted
DeepCCS 1.0 (2019)
[M+H]+194.0798
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.34474
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:36 / Updated at June 12, 2020 16:53