ABL-001

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

Identification

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Name
ABL-001
Accession Number
DB12597
Type
Small Molecule
Groups
Investigational
Description

ABL001 has been used in trials studying the health services research of Chronic Myelogenous Leukemia and Philadelphia Chromosome-positive Acute Lymphoblastic Leukemia.

Structure
Thumb
Synonyms
Not Available
External IDs
ABL001
Categories
UNII
L1F3R18W77
CAS number
1492952-76-7
Weight
Average: 449.84
Monoisotopic: 449.1066235
Chemical Formula
C20H18ClF2N5O3
InChI Key
VOVZXURTCKPRDQ-CQSZACIVSA-N
InChI
InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
IUPAC Name
N-[4-(chlorodifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILES
O[C@@H]1CCN(C1)C1=C(C=C(C=N1)C(=O)NC1=CC=C(OC(F)(F)Cl)C=C1)C1=CC=NN1

Pharmacology

Indication
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
72165228
PubChem Substance
347828815
ChemSpider
52085218
HET
AY7
PDB Entries
5mo4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHepatic Impairment1
1RecruitingBasic ScienceImpaired Renal Function1
1RecruitingTreatmentAdvanced Solid Tumors1
1RecruitingTreatmentB-cell Acute Lymphoblastic Leukemia / Chronic Myeloid Leukemia (CML) in Lymphoid Blast Crisis / Philadelphia Chromosome Positive Acute Lymphoblastic Leukemia Ph+ ALL1
1RecruitingTreatmentChronic Chronic myelogenous leukemia / Philadelphia Chromosome-positive Acute Lymphoblastic Leukemia1
3RecruitingTreatmentChronic Chronic myelogenous leukemia1

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 Solubility0.0545 mg/mLALOGPS
logP3.08ALOGPS
logP3.4ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.06ChemAxon
pKa (Strongest Basic)4.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.37 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.81 m3·mol-1ChemAxon
Polarizability41.88 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/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
Pyrazolylpyridines / Nicotinamides / Dialkylarylamines / Phenol ethers / Phenoxy compounds / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Pyrrolidines / Pyrazoles
show 10 more
Substituents
Aromatic anilide / 3-pyrazolylpyridine / Pyridinecarboxamide / Pyridine carboxylic acid or derivatives / Nicotinamide / Phenoxy compound / Phenol ether / Dialkylarylamine / Aminopyridine / Imidolactam
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:07 / Updated on June 04, 2019 07:40