AC-430

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
AC-430
Accession Number
DB12535
Type
Small Molecule
Groups
Investigational
Description

AC430 has been investigated for the treatment of Rheumatoid Arthritis.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
E7YVO9NSJ9
CAS number
1241914-87-3
Weight
Average: 349.369
Monoisotopic: 349.133888318
Chemical Formula
C19H16FN5O
InChI Key
DCRWIATZWHLIPN-UHFFFAOYSA-N
InChI
InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
IUPAC Name
(4-fluorophenyl)({4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl})methanol
SMILES
CC1=CC(NC2=NC(=NC3=CC=CC=C23)C(O)C2=CC=C(F)C=C2)=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
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

References

General References
Not Available
External Links
PubChem Compound
46892373
PubChem Substance
347828761
ChemSpider
29303252
BindingDB
214688
ChEMBL
CHEMBL3545241

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0259 mg/mLALOGPS
logP3.8ALOGPS
logP4.2ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.23ChemAxon
pKa (Strongest Basic)3.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.72 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.65 m3·mol-1ChemAxon
Polarizability35.7 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Fluorobenzenes / Aminopyrimidines and derivatives / Imidolactams / Aryl fluorides / Pyrazoles / Heteroaromatic compounds / Secondary alcohols / Secondary amines / Azacyclic compounds / Organofluorides
show 2 more
Substituents
Quinazolinamine / Aminopyrimidine / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Imidolactam / Benzenoid / Pyrimidine / Monocyclic benzene moiety
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:45 / Updated on September 02, 2019 19:42