5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine
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Identification
- Generic Name
- 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine
- DrugBank Accession Number
- DB04069
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 197.2358
Monoisotopic: 197.095297367 - Chemical Formula
- C12H11N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDeath-associated protein kinase 1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1p4f
Clinical Trials
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
Property Value Source Water Solubility 1.8 mg/mL ALOGPS logP 1.76 ALOGPS logP 2.14 Chemaxon logS -2 ALOGPS pKa (Strongest Basic) 4.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 51.8 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 61.82 m3·mol-1 Chemaxon Polarizability 21.47 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9862 Blood Brain Barrier + 0.9844 Caco-2 permeable + 0.6876 P-glycoprotein substrate Non-substrate 0.6089 P-glycoprotein inhibitor I Non-inhibitor 0.9259 P-glycoprotein inhibitor II Non-inhibitor 0.9479 Renal organic cation transporter Non-inhibitor 0.7228 CYP450 2C9 substrate Non-substrate 0.8882 CYP450 2D6 substrate Non-substrate 0.8684 CYP450 3A4 substrate Non-substrate 0.7437 CYP450 1A2 substrate Inhibitor 0.8944 CYP450 2C9 inhibitor Non-inhibitor 0.7931 CYP450 2D6 inhibitor Non-inhibitor 0.8195 CYP450 2C19 inhibitor Non-inhibitor 0.616 CYP450 3A4 inhibitor Non-inhibitor 0.5487 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5 Ames test AMES toxic 0.8051 Carcinogenicity Non-carcinogens 0.9159 Biodegradation Not ready biodegradable 0.9913 Rat acute toxicity 2.8383 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8892 hERG inhibition (predictor II) Non-inhibitor 0.8211
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00l7-0900000000-292e9078d8736b64db93 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-fbf3876178598004988b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-648a0801864f3271d9ea Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-364077cd56b4613efd4d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-1447b64c469d6b2395f8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-0900000000-b5aa572c062d1a11b352 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fbc-1900000000-a41d3eda9e4ba75ebb0e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.9130093 predictedDarkChem Lite v0.1.0 [M-H]- 143.40836 predictedDeepCCS 1.0 (2019) [M+H]+ 147.6186093 predictedDarkChem Lite v0.1.0 [M+H]+ 145.80392 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.5533093 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.25478 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDeath-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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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