5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine

Identification

Name
5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine
Accession Number
DB04069  (EXPT01270)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 197.2358
Monoisotopic: 197.095297367
Chemical Formula
C12H11N3
InChI Key
QKVREUJWFZJEJK-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
IUPAC Name
5H,6H-benzo[h]cinnolin-3-amine
SMILES
NC1=NN=C2C(CCC3=CC=CC=C23)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDeath-associated protein kinase 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288116
PubChem Substance
46505857
ChemSpider
4450347
HET
DRG
PDB Entries
1p4f

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.8 mg/mLALOGPS
logP1.76ALOGPS
logP2.14ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)4.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.82 m3·mol-1ChemAxon
Polarizability21.47 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9862
Blood Brain Barrier+0.9844
Caco-2 permeable+0.6876
P-glycoprotein substrateNon-substrate0.6089
P-glycoprotein inhibitor INon-inhibitor0.9259
P-glycoprotein inhibitor IINon-inhibitor0.9479
Renal organic cation transporterNon-inhibitor0.7228
CYP450 2C9 substrateNon-substrate0.8882
CYP450 2D6 substrateNon-substrate0.8684
CYP450 3A4 substrateNon-substrate0.7437
CYP450 1A2 substrateInhibitor0.8944
CYP450 2C9 inhibitorNon-inhibitor0.7931
CYP450 2D6 inhibitorNon-inhibitor0.8195
CYP450 2C19 inhibitorNon-inhibitor0.616
CYP450 3A4 inhibitorNon-inhibitor0.5487
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testAMES toxic0.8051
CarcinogenicityNon-carcinogens0.9159
BiodegradationNot ready biodegradable0.9913
Rat acute toxicity2.8383 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8892
hERG inhibition (predictor II)Non-inhibitor0.8211
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Aminopyridazines / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Naphthalene / Aminopyridazine / Imidolactam / Pyridazine / Heteroaromatic compound / Azacycle / Organoheterocyclic compound / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Syntaxin-1 binding
Specific Function
Calcium/calmodulin-dependent serine/threonine kinase involved in multiple cellular signaling pathways that trigger cell survival, apoptosis, and autophagy. Regulates both type I apoptotic and type ...
Gene Name
DAPK1
Uniprot ID
P53355
Uniprot Name
Death-associated protein kinase 1
Molecular Weight
160044.615 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:22