CI-1040

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
CI-1040
Accession Number
DB12429
Type
Small Molecule
Groups
Investigational
Description

CI-1040 has been used in trials studying the treatment of Lung Cancer, Breast Cancer, Breast Neoplasms, Pancreatic Cancer, and Colorectal Cancer, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
PD-184352
Categories
UNII
R3K9Y00J04
CAS number
212631-79-3
Weight
Average: 478.66
Monoisotopic: 477.97566
Chemical Formula
C17H14ClF2IN2O2
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-difluorobenzene-1-carboximidic acid
SMILES
OC(=NOCC1CC1)C1=C(NC2=C(Cl)C=C(I)C=C2)C(F)=C(F)C=C1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6918454
PubChem Substance
347828672
ChemSpider
5293651
BindingDB
50132260
ChEBI
91353
ChEMBL
CHEMBL105442

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCancer, Breast / Colorectal Cancers / Lung Cancers / Malignant Neoplasm of Pancreas1
2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC) / Neoplasms, Breast / Neoplasms, Colorectal / Neoplasms, Pancreatic1

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 Solubility0.00134 mg/mLALOGPS
logP5.26ALOGPS
logP5.88ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
pKa (Strongest Basic)4.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.85 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity100.93 m3·mol-1ChemAxon
Polarizability39.3 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/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 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
Aminobenzoic acid or derivatives / Halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Benzoyl / Aniline or substituted anilines / Chlorobenzene / Fluorobenzene / Halobenzene / Iodobenzene
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:21 / Updated on June 04, 2019 07:38