CGI-1842
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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
- 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
- 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 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
- External Links
- PubChem Compound
- 11691242
- PubChem Substance
- 347828934
- ChemSpider
- 9865969
- ChEMBL
- CHEMBL3545155
- ZINC
- ZINC000038255464
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1, 2 Completed Treatment Advanced Solid Tumors 1 1, 2 Terminated Treatment Cancer / Colon Cancer / Neuroendocrine / Ovarian Cancer 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 0.00493 mg/mL ALOGPS logP 3.85 ALOGPS logP 4.32 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 10.56 Chemaxon pKa (Strongest Basic) 7.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.2 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 123.59 m3·mol-1 Chemaxon Polarizability 44 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0240900000-9d44607b600223e880a5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-3890300000-c0278e0632e32d98a8ef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0190600000-0e4a46288947a17d5361 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010100000-37d9315d3ccaa4775f29 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05g0-0792300000-decef28f1e53e2ac6415 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9061000000-0ddeeb9c674b70b40f40 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]- 196.59158 predictedDeepCCS 1.0 (2019) [M+H]+ 198.94957 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.58803 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:00 / Updated at June 12, 2020 16:53