NAV

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

Identification

Generic Name
5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine
DrugBank Accession Number
DB04069
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 197.2358
Monoisotopic: 197.095297367
Chemical Formula
C12H11N3
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
TargetActionsOrganism
UDeath-associated protein kinase 1Not AvailableHumans
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 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
Amine / Aminopyridazine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Naphthalene / Organic nitrogen compound / Organoheterocyclic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
5288116
PubChem Substance
46505857
ChemSpider
4450347
PDBe Ligand
86Q
PDB Entries
1p4f

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-00l7-0900000000-292e9078d8736b64db93
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-fbf3876178598004988b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-648a0801864f3271d9ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-364077cd56b4613efd4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-1447b64c469d6b2395f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0900000000-b5aa572c062d1a11b352
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fbc-1900000000-a41d3eda9e4ba75ebb0e
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]-147.9130093
predicted
DarkChem Lite v0.1.0
[M-H]-143.40836
predicted
DeepCCS 1.0 (2019)
[M+H]+147.6186093
predicted
DarkChem Lite v0.1.0
[M+H]+145.80392
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.5533093
predicted
DarkChem Lite v0.1.0
[M+Na]+152.25478
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Death-associated protein kinase 1
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]
  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. [Article]

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