CI-1040

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
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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 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
PubChem Compound
6918454
PubChem Substance
347828672
ChemSpider
5293651
BindingDB
50132260
ChEBI
91353
ChEMBL
CHEMBL105442
ZINC
ZINC000001489691

Clinical Trials

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
PropertyValueSource
Water Solubility0.0011 mg/mLALOGPS
logP5.1ALOGPS
logP6.54Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.01Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area50.36 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity100.41 m3·mol-1Chemaxon
Polarizability38.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-004i-0001900000-682e3f4e7b4a19ae2f12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0001900000-fd1b12985c2512770ca0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bc-0004900000-401e12a08249bc0e4daf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1303900000-0e038c82a0619c82a965
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007c-2905700000-7ab247ea07ed7289eac0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-11510825781e6bea5424
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]-198.59544
predicted
DeepCCS 1.0 (2019)
[M+H]+201.10664
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.44867
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:21 / Updated at June 12, 2020 16:53