NAV

ASP-3026

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

Identification

Generic Name
ASP-3026
DrugBank Accession Number
DB12729
Background

ASP3026 has been used in trials studying the treatment of Solid Tumor, B-Cell Lymphoma, Advanced Malignancies, Positive for Anaplastic Lymphoma Kinase, and Positive for Proto-Oncogene Tyrosine-Protein Kinase ROS.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 580.75
Monoisotopic: 580.294408354
Chemical Formula
C29H40N8O3S
Synonyms
Not Available
External IDs
  • ASP3026
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Aminophenyl ethers / Benzenesulfonyl compounds / Methoxyanilines / Phenoxy compounds / 1,3,5-triazine-2,4-diamines / Methoxybenzenes / Anisoles / Dialkylarylamines / N-methylpiperazines / Alkyl aryl ethers
show 10 more
Substituents
1,3,5-triazine / 1,4-diazinane / 2,4-diamine-s-triazine / 4-aminopiperidine / Alkyl aryl ether / Amine / Amino-1,3,5-triazine / Aminophenyl ether / Aminotriazine / Aniline or substituted anilines
show 32 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HP4L6MXF10
CAS number
1097917-15-1
InChI Key
MGGBYMDAPCCKCT-UHFFFAOYSA-N
InChI
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
IUPAC Name
N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILES
COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1

References

General References
Not Available
PubChem Compound
25134326
PubChem Substance
347828923
ChemSpider
28424239
BindingDB
209865
ChEMBL
CHEMBL3545360
ZINC
ZINC000068120928
PDBe Ligand
F6O
PDB Entries
7bt5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAdvanced Malignant Neoplasm / B-Cell Lymphoma / Positive for Anaplastic Lymphoma Kinase / Positive for Proto-Oncogene Tyrosine-Protein Kinase ROS / Solid Tumors1
1CompletedTreatmentSolid Tumors1
1RecruitingTreatmentSolid Tumors1

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 Solubility0.0167 mg/mLALOGPS
logP4.07ALOGPS
logP3.59Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.54Chemaxon
pKa (Strongest Basic)8.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area115.82 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity164.78 m3·mol-1Chemaxon
Polarizability64.07 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-001i-0000290000-c8f3f03f2b72fdfa324a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0001090000-8c1995d40d1fc36a1249
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000190000-99d777661c20471b9d8c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0000090000-30669336dd73e9fb1757
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008i-0212490000-f077af7fa0b0018b7c33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ug0-0154090000-bc11e37eb715fab0fa0d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-268.6948496
predicted
DarkChem Lite v0.1.0
[M-H]-222.48445
predicted
DeepCCS 1.0 (2019)
[M+H]+268.6486496
predicted
DarkChem Lite v0.1.0
[M+H]+224.88
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.79253
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:53 / Updated at June 12, 2020 16:53