NAV

CC-115

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

Identification

Generic Name
CC-115
DrugBank Accession Number
DB12740
Background

CC-115 has been used in trials studying the treatment of Prostate Cancer, Neoplasm Metastasis, Ewing's Osteosarcoma, Glioblastoma Multiforme, and Chronic Lymphocytic Leukemia, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 336.359
Monoisotopic: 336.144707167
Chemical Formula
C16H16N8O
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridyltriazoles
Direct Parent
Pyridyl-1,2,4-triazoles
Alternative Parents
Alpha amino acids and derivatives / Secondary alkylarylamines / Methylpyridines / Pyrazines / Imidolactams / Triazoles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Tertiary amines / Lactams
show 4 more
Substituents
1,2,4-triazole / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FII75TFH5L
CAS number
1228013-15-7
InChI Key
GMYLVKUGJMYTFB-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)
IUPAC Name
1-ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)pyridin-3-yl]-1H,2H,3H,4H-[1,4]diazino[2,3-b]pyrazin-2-one
SMILES
CCN1C(=O)CNC2=C1N=C(C=N2)C1=CC=C(N=C1C)C1=NN=CN1

References

General References
Not Available
PubChem Compound
58298318
PubChem Substance
347828930
ChemSpider
35308328
BindingDB
50093082
ChEMBL
CHEMBL3586573
ZINC
ZINC000113191351
Wikipedia
De_Havilland_Canada_DHC-5_Buffalo

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCastration Resistant Prostate Cancer / Prostate Cancer1
1CompletedTreatmentChronic Lymphocytic Leukemia / Ewing's Osteosarcoma / Glioblastoma Multiforme (GBM) / Metastatic Cancer / Prostate Cancer / Squamous Cell Carcinoma of the Head and Neck (SCCHN)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
PropertyValueSource
Water Solubility0.0229 mg/mLALOGPS
logP1.14ALOGPS
logP-0.36Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.91Chemaxon
pKa (Strongest Basic)2.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area112.58 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity103.83 m3·mol-1Chemaxon
Polarizability34.91 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/MSsplash10-000i-0009000000-a0ca749234406172eec7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0039000000-d53c5120d0dc04432cba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-2a411d58122a0768674a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0089000000-5f2b81ba2cc3bf9bd3c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0196000000-05c5c4bff65eb9802c7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1091000000-106e540bed20a4599167
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]-170.62978
predicted
DeepCCS 1.0 (2019)
[M+H]+172.98778
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.678
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:57 / Updated at June 12, 2020 16:53