AC-430
Star0
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
- Weight
- Average: 349.369
Monoisotopic: 349.133888318 - Chemical Formula
- C19H16FN5O
- Synonyms
- Not Available
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 46892373
- PubChem Substance
- 347828761
- ChemSpider
- 29303252
- BindingDB
- 214688
- ChEMBL
- CHEMBL3545241
Clinical Trials
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
Property Value Source Water Solubility 0.0259 mg/mL ALOGPS logP 3.8 ALOGPS logP 4.2 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.23 Chemaxon pKa (Strongest Basic) 3.36 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.65 m3·mol-1 Chemaxon Polarizability 35.7 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dj-2931000000-54356634f1d1cd3ac811 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0009000000-f2e6e1f9797b2531d0f5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0019000000-3122d164c61684749316 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0029000000-8ac7faee7e683038e866 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0279000000-cd74be2e1144d97800d7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ugi-3295000000-477fb8a384e81f99c892 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0g6s-4972000000-398dd63e19c971f76864 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.015 predictedDeepCCS 1.0 (2019) [M+H]+ 183.373 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.09744 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:45 / Updated at June 12, 2020 16:53