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Cyanocinnoline

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Overview

Structure
DrugBank ID
DB02882
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Cyanocinnoline
DrugBank Accession Number
DB02882
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 364.452
Monoisotopic: 364.16879666
Chemical Formula
C24H20N4
Synonyms
Not Available
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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
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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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Cinnolines / Styrenes / Aralkylamines / Pyridazines and derivatives / Heteroaromatic compounds / Shiff bases / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aldimine / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Cinnoline / Diphenylmethane / Heteroaromatic compound / Hydrocarbon derivative / Imine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CUWRVIIPSSUUDJ-UHFFFAOYSA-N
InChI
InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2
IUPAC Name
{4-[(3,3-diphenylprop-2-en-1-ylidene)amino]cinnolin-3-yl}methanamine
SMILES
NCC1=C(N=CC=C(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2N=N1

References

General References
Not Available
PubChem Compound
6323416
PubChem Substance
46504850
ChemSpider
20482086
ZINC
ZINC000263620329
PDBe Ligand
MQ0
PDB Entries
3std

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000233 mg/mLALOGPS
logP4.17ALOGPS
logP3.96Chemaxon
logS-6.2ALOGPS
pKa (Strongest Basic)7.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.16 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity126.17 m3·mol-1Chemaxon
Polarizability40.78 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9165
Caco-2 permeable+0.5331
P-glycoprotein substrateSubstrate0.5418
P-glycoprotein inhibitor INon-inhibitor0.5258
P-glycoprotein inhibitor IINon-inhibitor0.53
Renal organic cation transporterInhibitor0.6408
CYP450 2C9 substrateNon-substrate0.9146
CYP450 2D6 substrateNon-substrate0.7807
CYP450 3A4 substrateNon-substrate0.5606
CYP450 1A2 substrateInhibitor0.938
CYP450 2C9 inhibitorNon-inhibitor0.6013
CYP450 2D6 inhibitorNon-inhibitor0.7322
CYP450 2C19 inhibitorInhibitor0.5481
CYP450 3A4 inhibitorInhibitor0.5085
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8366
Ames testAMES toxic0.5901
CarcinogenicityNon-carcinogens0.6782
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6633 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8433
hERG inhibition (predictor II)Non-inhibitor0.8016
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-271ee5d71854c793ecc2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0609000000-2efbe44c56ca7691e56c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0209000000-acbf8104a74cbee37b77
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08gi-0219000000-1a8f85001aa87a38157d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0759000000-77a0b6fca2df7edd0e78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-1279000000-1735ab70b996363fdd43
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]-178.5046
predicted
DeepCCS 1.0 (2019)
[M+H]+180.8626
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.81853
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52