X-396

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

Identification

Name
X-396
Accession Number
DB13104
Type
Small Molecule
Groups
Investigational
Description

X-396 has been used in trials studying the treatment of Advanced Solid Tumors and Non-small Cell Lung Cancer.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
7DR7JMB8BH
CAS number
1365267-27-1
Weight
Average: 547.41
Monoisotopic: 546.1349223
Chemical Formula
C25H25Cl2FN6O3
InChI Key
ONPGOSVDVDPBCY-CQSZACIVSA-N
InChI
InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
IUPAC Name
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILES
C[[email protected]@H](OC1=CC(=NN=C1N)C(=O)NC1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=C(Cl)C=CC(F)=C1Cl

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
56960447
PubChem Substance
347829228
ChemSpider
30811339
BindingDB
50432894
ChEMBL
CHEMBL2376648

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1RecruitingTreatmentMetastatic Non-Small Cell Lung Cancer / Tumors, Solid1
1, 2RecruitingTreatmentAdvanced Solid Tumors / Lung Cancer Non-Small Cell Cancer (NSCLC)1
1, 2RecruitingTreatmentCarcinoma NOS / Lung Cancer Non-Small Cell Cancer (NSCLC)1
2RecruitingTreatmentAdvanced Malignant Solid Neoplasm / ALK Fusion Protein Expression / ALK Gene Mutation / ALK Gene Translocation / Ann Arbor Stage III Childhood Non-Hodgkin Lymphoma / Ann Arbor Stage IV Childhood Non-Hodgkin Lymphoma / Histiocytosis / Recurrent Childhood Central Nervous System Neoplasm / Recurrent Childhood Non-Hodgkin Lymphoma / Recurrent Malignant Solid Neoplasm / Recurrent Neuroblastoma / Refractory Central Nervous System Neoplasm / Refractory Malignant Solid Neoplasm / Refractory Neuroblastoma / Refractory Non-Hodgkin's lymphoma / ROS1 Fusion Positive / ROS1 Gene Mutation / ROS1 Gene Translocation / Stage III Childhood Non-Hodgkin Lymphoma / Stage IV Childhood Non-Hodgkin Lymphoma1
2RecruitingTreatmentAdvanced Malignant Solid Neoplasm / Ann Arbor Stage III Childhood Non-Hodgkin Lymphoma / Ann Arbor Stage IV Childhood Non-Hodgkin Lymphoma / Childhood Langerhans Cell Histiocytosis / Histiocytic Sarcoma (HS) / Juvenile Xanthogranuloma / Langerhans Cell Histiocytosis (LCH) / Malignant Gliomas / Malignant Lymphomas / Recurrent Central Nervous System Neoplasm / Recurrent Childhood Ependymoma / Recurrent Childhood Malignant Germ Cell Tumor / Recurrent Childhood Medulloblastoma / Recurrent Childhood Non-Hodgkin Lymphoma / Recurrent Childhood Rhabdomyosarcoma / Recurrent Childhood Soft Tissue Sarcoma / Recurrent Ewing Sarcoma / Recurrent Gliomas / Recurrent Hepatoblastoma / Recurrent Langerhans Cell Histiocytosis / Recurrent Malignant Solid Neoplasm / Recurrent Neuroblastoma / Recurrent Osteosarcoma / Recurrent Peripheral Primitive Neuroectodermal Tumor / Refractory Central Nervous System Neoplasm / Refractory Childhood Malignant Germ Cell Tumor / Refractory Langerhans cell histiocytosis / Refractory Malignant Solid Neoplasm / Refractory Neuroblastoma / Rhabdoid Tumors / Stage III Childhood Non-Hodgkin Lymphoma / Stage III Osteosarcoma / Stage III Osteosarcoma AJCC v7 / Stage III Soft Tissue Sarcoma / Stage III Soft Tissue Sarcoma AJCC v7 / Stage IV Childhood Non-Hodgkin Lymphoma / Stage IV Osteosarcoma / Stage IV Osteosarcoma AJCC v7 / Stage IV Soft Tissue Sarcoma / Stage IV Soft Tissue Sarcoma AJCC v7 / Stage IVA Osteosarcoma / Stage IVA Osteosarcoma AJCC v7 / Stage IVB Osteosarcoma / Stage IVB Osteosarcoma AJCC v7 / Wilms' tumor1
2RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
3RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1

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 Solubility0.0181 mg/mLALOGPS
logP3.64ALOGPS
logP3.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
pKa (Strongest Basic)6.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.68 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity144.18 m3·mol-1ChemAxon
Polarizability55.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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/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

Taxonomy

Description
This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Benzamides / 2-heteroaryl carboxamides / Benzoyl derivatives / Dichlorobenzenes / Alkyl aryl ethers / Aminopyridazines / N-methylpiperazines / Fluorobenzenes / Aryl chlorides / Aryl fluorides
show 12 more
Substituents
Aromatic anilide / Benzamide / Benzoic acid or derivatives / 2-heteroaryl carboxamide / Benzoyl / 1,3-dichlorobenzene / Alkyl aryl ether / Aminopyridazine / Chlorobenzene / Fluorobenzene
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 21:07 / Updated on December 01, 2017 16:37