CI-1040
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- CI-1040
- DrugBank Accession Number
- DB12429
- Background
CI-1040 has been used in trials studying the treatment of Lung Cancer, Breast Cancer, Breast Neoplasms, Pancreatic Cancer, and Colorectal Cancer, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 478.66
Monoisotopic: 477.97566 - Chemical Formula
- C17H14ClF2IN2O2
- Synonyms
- Not Available
- External IDs
- CI 1040
- CI-1040
- PD 184352
- PD-184352
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzoic acids and derivatives
- Alternative Parents
- 3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Aniline and substituted anilines / Benzoyl derivatives / Iodobenzenes / Fluorobenzenes / Chlorobenzenes / Aryl chlorides / Aryl fluorides / Aryl iodides show 10 more
- Substituents
- 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide show 21 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R3K9Y00J04
- CAS number
- 212631-79-3
- InChI Key
- GFMMXOIFOQCCGU-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
- IUPAC Name
- 2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
- SMILES
- FC1=C(F)C(NC2=CC=C(I)C=C2Cl)=C(C=C1)C(=O)NOCC1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6918454
- PubChem Substance
- 347828672
- ChemSpider
- 5293651
- BindingDB
- 50132260
- ChEBI
- 91353
- ChEMBL
- CHEMBL105442
- ZINC
- ZINC000001489691
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Breast Cancer / Colorectal Cancer / Lung Cancer / Pancreatic Cancer 1 2 Completed Treatment Breast Neoplasms / Colorectal Neoplasms / Non-Small Cell Lung Carcinoma / Pancreatic Neoplasms 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
Property Value Source Water Solubility 0.0011 mg/mL ALOGPS logP 5.1 ALOGPS logP 6.54 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 12.01 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.36 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 100.41 m3·mol-1 Chemaxon Polarizability 38.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0001900000-682e3f4e7b4a19ae2f12 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0001900000-fd1b12985c2512770ca0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00bc-0004900000-401e12a08249bc0e4daf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1303900000-0e038c82a0619c82a965 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-007c-2905700000-7ab247ea07ed7289eac0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-11510825781e6bea5424 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]- 198.59544 predictedDeepCCS 1.0 (2019) [M+H]+ 201.10664 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.44867 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:21 / Updated at June 12, 2020 16:53