Identification
- Generic Name
- N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
- DrugBank Accession Number
- DB08348
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE (DB08348)
- Weight
- Average: 295.3358
Monoisotopic: 295.132076803 - Chemical Formula
- C17H17N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UExotoxin A Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) UElongation factor 2 Not Available Humans UCholix toxin Not Available Vibrio cholerae UPoly [ADP-ribose] polymerase 3 Not Available Humans UPoly [ADP-ribose] polymerase 15 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 phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Benzoquinolines
- Direct Parent
- Phenanthridines and derivatives
- Alternative Parents
- Alpha amino acid amides / Hydroquinolones / Isoquinolones and derivatives / Hydroquinolines / N-arylamides / Pyridinones / Benzenoids / Heteroaromatic compounds / Trialkylamines / Secondary carboxylic acid amides show 6 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NA92ZAR7N2
- CAS number
- Not Available
- InChI Key
- UYJZZVDLGDDTCL-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
- IUPAC Name
- 2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide
- SMILES
- CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4858
- PubChem Substance
- 99444819
- ChemSpider
- 4692
- BindingDB
- 27497
- ChEMBL
- CHEMBL372303
- ZINC
- ZINC000000008960
- PDBe Ligand
- P34
- PDB Entries
- 1xk9 / 1zm9 / 2q6m / 3ce0 / 3uh2 / 4bjb / 4fk7 / 4kxj / 4tjw / 4uxb … show 3 more
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 0.0834 mg/mL ALOGPS logP 1.88 ALOGPS logP 1.87 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.48 Chemaxon pKa (Strongest Basic) 7.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.44 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 88.96 m3·mol-1 Chemaxon Polarizability 32.1 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 + 0.9796 Blood Brain Barrier + 0.8876 Caco-2 permeable + 0.5192 P-glycoprotein substrate Substrate 0.7676 P-glycoprotein inhibitor I Non-inhibitor 0.5965 P-glycoprotein inhibitor II Non-inhibitor 0.7965 Renal organic cation transporter Non-inhibitor 0.789 CYP450 2C9 substrate Non-substrate 0.8444 CYP450 2D6 substrate Non-substrate 0.6672 CYP450 3A4 substrate Substrate 0.7456 CYP450 1A2 substrate Inhibitor 0.6403 CYP450 2C9 inhibitor Non-inhibitor 0.6784 CYP450 2D6 inhibitor Non-inhibitor 0.8857 CYP450 2C19 inhibitor Non-inhibitor 0.6251 CYP450 3A4 inhibitor Non-inhibitor 0.829 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5938 Ames test Non AMES toxic 0.6156 Carcinogenicity Non-carcinogens 0.8405 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5090 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9392 hERG inhibition (predictor II) Non-inhibitor 0.5922
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Nad+-diphthamide adp-ribosyltransferase activity
- Specific Function
- An NAD-dependent ADP-ribosyltransferase (ADPRT). Catalyzes the transfer of the ADP ribosyl moiety of oxidized NAD (NAD(+)) onto eukaryotic elongation factor 2 (eEF-2) thus arresting protein synthes...
- Gene Name
- eta
- Uniprot ID
- P11439
- Uniprot Name
- Exotoxin A
- Molecular Weight
- 69283.345 Da
References
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Translation elongation factor activity
- Specific Function
- Catalyzes the GTP-dependent ribosomal translocation step during translation elongation. During this step, the ribosome changes from the pre-translocational (PRE) to the post-translocational (POST) ...
- Gene Name
- EEF2
- Uniprot ID
- P13639
- Uniprot Name
- Elongation factor 2
- Molecular Weight
- 95337.385 Da
References
- 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]
- Kind
- Protein
- Organism
- Vibrio cholerae
- Pharmacological action
- Unknown
- General Function
- Nad+-diphthamide adp-ribosyltransferase activity
- Specific Function
- An NAD-dependent ADP-ribosyltransferase (ADPRT), it catalyzes the transfer of the ADP-ribosyl moiety of oxidized NAD onto eukaryotic elongation factor 2 (eEF-2) thus arresting protein synthesis. It...
- Gene Name
- chxA
- Uniprot ID
- Q5EK40
- Uniprot Name
- Cholix toxin
- Molecular Weight
- 74292.735 Da
References
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad+ adp-ribosyltransferase activity
- Specific Function
- Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
- Gene Name
- PARP3
- Uniprot ID
- Q9Y6F1
- Uniprot Name
- Poly [ADP-ribose] polymerase 3
- Molecular Weight
- 60069.7 Da
References
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad+ adp-ribosyltransferase activity
- Specific Function
- Transcriptional repressor. Has ADP-ribosyltransferase activity.
- Gene Name
- PARP15
- Uniprot ID
- Q460N3
- Uniprot Name
- Poly [ADP-ribose] polymerase 15
- Molecular Weight
- 74575.465 Da
References
- 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52