NAV

Carboxyamidotriazole

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

Identification

Generic Name
Carboxyamidotriazole
DrugBank Accession Number
DB11960
Background

Carboxyamidotriazole has been used in trials studying the treatment of Lymphoma, Lung Cancer, Breast Cancer, Kidney Cancer, and Ovarian Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 424.67
Monoisotopic: 423.0056577
Chemical Formula
C17H12Cl3N5O2
Synonyms
  • CAI
External IDs
  • L 651582
  • NSC-609974
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AbametapirThe serum concentration of Carboxyamidotriazole can be increased when it is combined with Abametapir.
AcarboseThe risk or severity of hypoglycemia can be increased when Carboxyamidotriazole is combined with Acarbose.
AcebutololAcebutolol may increase the arrhythmogenic activities of Carboxyamidotriazole.
AceclofenacThe risk or severity of hyperkalemia can be increased when Aceclofenac is combined with Carboxyamidotriazole.
AcemetacinThe risk or severity of hyperkalemia can be increased when Carboxyamidotriazole is combined with Acemetacin.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Carboxyamidotriazole orotate776C212QQH187739-60-2Not applicable

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzophenones
Direct Parent
Benzophenones
Alternative Parents
Aryl-phenylketones / Diphenylmethanes / 2-heteroaryl carboxamides / Dichlorobenzenes / Benzoyl derivatives / Aryl chlorides / Vinylogous halides / Vinylogous amides / Triazoles / Heteroaromatic compounds
show 8 more
Substituents
1,2,3-triazole / 1,3-dichlorobenzene / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Aryl ketone / Aryl-phenylketone
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6ST3ZF52WB
CAS number
99519-84-3
InChI Key
WNRZHQBJSXRYJK-UHFFFAOYSA-N
InChI
InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
IUPAC Name
5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
SMILES
NC(=O)C1=C(N)N(CC2=CC(Cl)=C(C(=O)C3=CC=C(Cl)C=C3)C(Cl)=C2)N=N1

References

General References
Not Available
Human Metabolome Database
HMDB0249653
PubChem Compound
108144
PubChem Substance
347828284
ChemSpider
97232
BindingDB
97191
ChEMBL
CHEMBL95431
ZINC
ZINC000000538116
Wikipedia
Carboxyamidotriazole

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentStage IIIA Non Small Cell Lung Cancer / Stage IIIB Non-Small Cell Lung Cancer / Stage IV Non-small Cell Lung Cancer (NSCLC)1
2CompletedTreatmentAdult Giant Cell Glioblastoma / Adult Glioblastoma / Adult Gliosarcoma1
2CompletedTreatmentFallopian Tube Cancer / Ovarian Cancer / Primary Peritoneal Cancer1
2CompletedTreatmentRecurrent Renal Cell Cancer / Stage IV Renal Cell Cancer1
2CompletedTreatmentRenal 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 Solubility0.00318 mg/mLALOGPS
logP3.71ALOGPS
logP4.16Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.13Chemaxon
pKa (Strongest Basic)0.69Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area116.89 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity115.58 m3·mol-1Chemaxon
Polarizability39.19 Å3Chemaxon
Number of Rings3Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002n-9623200000-6c0a53b814d2cc7a8b8b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0000900000-469f0b1da14c05128012
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0102900000-87f31d67b5970af0c635
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001900000-cacd38868387e85d8b6a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-9006500000-092d5ea0b1e93eb4ea32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0390000000-4adc4adc24f7c22f520c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001000000-6d3f0d4470be2e6b6493
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]-193.66667
predicted
DeepCCS 1.0 (2019)
[M+H]+196.02467
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.4503
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Uesawa Y, Takeuchi T, Mohri K: Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17. [Article]

Drug created at October 20, 2016 21:05 / Updated at December 13, 2022 10:46