CGI-1842

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

Identification

Generic Name
CGI-1842
DrugBank Accession Number
DB12744
Background

JI-101 has been used in trials studying the treatment of Cancer, Colon Cancer, Neuroendocrine, Ovarian Cancer, and Advanced Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 466.339
Monoisotopic: 465.080038
Chemical Formula
C22H20BrN5O2
Synonyms
Not Available
External IDs
  • JI-101

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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
N-alkylindoles / Indoles / Methoxyanilines / Anisoles / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Aminopyridines and derivatives / Bromobenzenes / Substituted pyrroles
show 10 more
Substituents
Alkyl aryl ether / Amine / Aminopyridine / Anisole / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Bromobenzene / Carbonyl group
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
980M4N37DH
CAS number
900573-88-8
InChI Key
ZXBFYBLSJMEBEP-UHFFFAOYSA-N
InChI
InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
IUPAC Name
3-{1-[(2-aminopyridin-4-yl)methyl]-1H-indol-4-yl}-1-(5-bromo-2-methoxyphenyl)urea
SMILES
COC1=CC=C(Br)C=C1NC(=O)NC1=C2C=CN(CC3=CC=NC(N)=C3)C2=CC=C1

References

General References
Not Available
PubChem Compound
11691242
PubChem Substance
347828934
ChemSpider
9865969
ChEMBL
CHEMBL3545155
ZINC
ZINC000038255464

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentAdvanced Solid Tumors1
1, 2TerminatedTreatmentCancer / Colon Cancer / Neuroendocrine / Ovarian Cancer1

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 Solubility0.00493 mg/mLALOGPS
logP3.85ALOGPS
logP4.32Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)10.56Chemaxon
pKa (Strongest Basic)7.31Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.2 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity123.59 m3·mol-1Chemaxon
Polarizability44 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0240900000-9d44607b600223e880a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-3890300000-c0278e0632e32d98a8ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190600000-0e4a46288947a17d5361
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9010100000-37d9315d3ccaa4775f29
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-0792300000-decef28f1e53e2ac6415
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9061000000-0ddeeb9c674b70b40f40
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]-196.59158
predicted
DeepCCS 1.0 (2019)
[M+H]+198.94957
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.58803
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:00 / Updated at June 12, 2020 16:53