NAV

AC-430

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

Identification

Generic Name
AC-430
DrugBank Accession Number
DB12535
Background

AC430 has been investigated for the treatment of Rheumatoid Arthritis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 349.369
Monoisotopic: 349.133888318
Chemical Formula
C19H16FN5O
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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Amine / Aminopyrimidine / Aromatic alcohol / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
E7YVO9NSJ9
CAS number
1241914-87-3
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-00dj-2931000000-54356634f1d1cd3ac811
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0009000000-f2e6e1f9797b2531d0f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0019000000-3122d164c61684749316
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0029000000-8ac7faee7e683038e866
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0279000000-cd74be2e1144d97800d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ugi-3295000000-477fb8a384e81f99c892
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g6s-4972000000-398dd63e19c971f76864
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.015
predicted
DeepCCS 1.0 (2019)
[M+H]+183.373
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.09744
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:45 / Updated at June 12, 2020 16:53