NAV

CC-401

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

Identification

Generic Name
CC-401
DrugBank Accession Number
DB12432
Background

CC-401 has been used in trials studying the treatment of Myeloid Leukemia.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 388.475
Monoisotopic: 388.201159417
Chemical Formula
C22H24N6O
Synonyms
Not Available
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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
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Indazoles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Piperidines / Triazoles / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
1,2,4-triazole / Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzopyrazole / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
NOE38VQA1W
CAS number
395104-30-0
InChI Key
XDJCLCLBSGGNKS-UHFFFAOYSA-N
InChI
InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
IUPAC Name
3-{3-[2-(piperidin-1-yl)ethoxy]phenyl}-5-(1H-1,2,4-triazol-3-yl)-1H-indazole
SMILES
C(CN1CCCCC1)OC1=CC=CC(=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1

References

General References
Not Available
PubChem Compound
10430360
PubChem Substance
347828674
ChemSpider
8605788
ChEBI
91437
ChEMBL
CHEMBL1614713
ZINC
ZINC000038836256

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentMyeloid Leukemias1

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 Solubility0.0295 mg/mLALOGPS
logP3.9ALOGPS
logP3.81Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.58Chemaxon
pKa (Strongest Basic)8.82Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.72 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity125.73 m3·mol-1Chemaxon
Polarizability43.39 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-000i-0009000000-e1a960eadfe9fff7c8c9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-6773a283ee3a42eb85ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1019000000-6daebdd6a636a35e5a83
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-2259000000-3afd5e27340efb216515
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ff0-9335000000-a91c8178fb1249141505
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00gi-1197000000-7e51086961951212157b
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]-202.4271511
predicted
DarkChem Lite v0.1.0
[M-H]-191.25044
predicted
DeepCCS 1.0 (2019)
[M+H]+202.1027511
predicted
DarkChem Lite v0.1.0
[M+H]+193.6096
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.8594511
predicted
DarkChem Lite v0.1.0
[M+Na]+200.84828
predicted
DeepCCS 1.0 (2019)

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