NAV

X-396

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

Identification

Generic Name
X-396
DrugBank Accession Number
DB13104
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 547.41
Monoisotopic: 546.1349223
Chemical Formula
C25H25Cl2FN6O3
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when X-396 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when X-396 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when X-396 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when X-396 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when X-396 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,3-dichlorobenzene / 1,4-diazinane / 2-heteroaryl carboxamide / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridazine / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl chloride
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7DR7JMB8BH
CAS number
1365267-27-1
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[C@@H](OC1=CC(=NN=C1N)C(=O)NC1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=C(Cl)C=CC(F)=C1Cl

References

General References
Not Available
PubChem Compound
56960447
PubChem Substance
347829228
ChemSpider
30811339
BindingDB
50432894
ChEMBL
CHEMBL2376648
ZINC
ZINC000096258164

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentNon-Small Cell Lung Cancer (NSCLC)1
3RecruitingTreatmentNon-Small Cell Lung Cancer (NSCLC)1
2Active Not RecruitingTreatmentNon-Small Cell Lung Cancer (NSCLC)1
2Active Not RecruitingTreatmentNon-squamous Non-small-cell Lung Cancer (NSQ NSCLC) / Stage IV Lung Cancer AJCC v8 / Stage IVA Lung Cancer AJCC v8 / Stage IVB Lung Cancer AJCC v81
2Not Yet RecruitingTreatmentAdjuvant Therapy / ALK Fusion Protein Expression / Non-Small Cell Lung 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/MSsplash10-0002-0004590000-a58990c8b93061b17d68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0016090000-e727e8bcfed4172b1508
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0103950000-9c33af2b2769ccfa3911
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9336150000-bfa90bd16f3e14278852
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0921120000-d99be8280fd39e3e481a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9273420000-032fbe74187290369f5f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.32903
predicted
DeepCCS 1.0 (2019)
[M+H]+214.7246
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.6371
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:07 / Updated at July 07, 2023 12:10