NAV

ABT-072

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

Identification

Generic Name
ABT-072
DrugBank Accession Number
DB15156
Background

ABT-072 is under investigation in clinical trial NCT00890318 (A Study in Healthy Adult Subjects to Evaluate the Safety, Tolerability, and Pharmacokinetic Profiles of Multiple Doses of ABT-072 Used to Treat Hepatitis C).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 469.56
Monoisotopic: 469.167142155
Chemical Formula
C24H27N3O5S
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
PSQ4R5K1QI
CAS number
1132936-00-5
InChI Key
XMZSTQYSBYEENY-RMKNXTFCSA-N
InChI
InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+
IUPAC Name
N-{4-[(1E)-2-[3-tert-butyl-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl}methanesulfonamide
SMILES
COC1=C(\C=C\C2=CC=C(NS(C)(=O)=O)C=C2)C=C(C=C1C(C)(C)C)N1C=CC(=O)NC1=O

References

General References
Not Available
ChemSpider
57389603
ChEMBL
CHEMBL4076467
ZINC
ZINC000113918524

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedNot AvailableHepatitis C Virus Infection1
2CompletedTreatmentChronic Hepatitis C Virus (HCV) Infection / Hepatitis C Virus (HCV) Infection / Hepatitis C, Genotype 12
1CompletedNot AvailableHepatitis C Virus (HCV) Infection4
1CompletedTreatmentHepatitis C Virus (HCV) Infection1

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 Solubility0.00104 mg/mLALOGPS
logP4.02ALOGPS
logP3.13Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.15Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area104.81 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity127.91 m3·mol-1Chemaxon
Polarizability50.64 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-00di-0000900000-7e6bcb8c89aef47af2b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-4002900000-74a9ea6bbde9785e476e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0229-1003900000-5bd7e89bdf77a18537d6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-9008500000-c4dc7b79539674f04aa9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001300000-ae806f41292dd90d0c12
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0009100000-5251b51d06fbb8f4465c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:54 / Updated at June 12, 2020 16:53