ATX-914

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

Identification

Generic Name
ATX-914
DrugBank Accession Number
DB12673
Background

Axt914 is under investigation in clinical trial NCT00417261 (Safety, Tolerability, Pharmacodynamic and Pharmacokinetic Effects of Single and Multiple-Doses of ATF936 and AXT914 Administered Orally in Healthy Subjects.).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 539.433
Monoisotopic: 538.100439
Chemical Formula
C29H23BrN4O2
Synonyms
Not Available
External IDs
  • AXT914

Pharmacology

Indication

Not Available

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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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Quinoxalines / Quinazolines / Aromatic monoterpenoids / Phenylpropanes / Cumenes / Pyrimidones / Alkyl aryl ethers / Pyrazines / Aryl bromides / Heteroaromatic compounds
show 7 more
Substituents
4-phenylpyrimidine / 5-phenylpyrimidine / Acetylide / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aromatic monoterpenoid / Aryl bromide / Aryl halide / Azacycle / Benzenoid
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8VK61D7U5D
CAS number
Not Available
InChI Key
ALANRBCCCQEPFZ-UHFFFAOYSA-N
InChI
InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3
IUPAC Name
1-[(2-bromoquinoxalin-6-yl)methyl]-6-(prop-2-yn-1-yloxy)-4-[4-(propan-2-yl)phenyl]-1,2-dihydroquinazolin-2-one
SMILES
CC(C)C1=CC=C(C=C1)C1=NC(=O)N(CC2=CC=C3N=C(Br)C=NC3=C2)C2=CC=C(OCC#C)C=C12

References

General References
Not Available
PubChem Compound
119026214
PubChem Substance
347828877
ChemSpider
52085180

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers (HV)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 Solubility0.00287 mg/mLALOGPS
logP5.16ALOGPS
logP6.12Chemaxon
logS-5.3ALOGPS
pKa (Strongest Basic)0.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area67.68 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity142.95 m3·mol-1Chemaxon
Polarizability55.2 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/MSsplash10-000i-0020090000-8e744706f43db551600f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0000290000-2533927d69b98e479b39
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0072-0050950000-a7a0177f621085ef69e1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4000190000-f0e59acda303a5f21877
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1190120000-c128abe7561390ca27b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003u-6490520000-21fe12b2250e3cad51f7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.53322
predicted
DeepCCS 1.0 (2019)
[M+H]+215.92877
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.84131
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:33 / Updated at June 12, 2020 16:53