A-620223
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Identification
- Generic Name
- A-620223
- DrugBank Accession Number
- DB07330
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 286.3721
Monoisotopic: 286.179361346 - Chemical Formula
- C16H22N4O
- Synonyms
- trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium
- External IDs
- A-620223
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- Aralkylamines / Piperidines / Benzenoids / Imidazoles / Heteroaromatic compounds / Trialkylamines / Primary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboxamide group / Carboxylic acid derivative show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 01FPW436S6
- CAS number
- 272769-49-0
- InChI Key
- KXSIHXHEHABEJX-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
- IUPAC Name
- 2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
- SMILES
- CCCN1CCC(CC1)C1=NC2=CC=CC(C(N)=O)=C2N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9925908
- PubChem Substance
- 99443801
- ChemSpider
- 8101543
- BindingDB
- 27119
- ChEMBL
- CHEMBL452800
- ZINC
- ZINC000034031449
- PDBe Ligand
- AAI
- PDB Entries
- 2rcw
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 0.339 mg/mL ALOGPS logP 2.02 ALOGPS logP 1.4 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 10.7 Chemaxon pKa (Strongest Basic) 9.56 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.01 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.49 m3·mol-1 Chemaxon Polarizability 33.5 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 + 1.0 Blood Brain Barrier + 0.8604 Caco-2 permeable - 0.7049 P-glycoprotein substrate Substrate 0.805 P-glycoprotein inhibitor I Inhibitor 0.6579 P-glycoprotein inhibitor II Inhibitor 0.6935 Renal organic cation transporter Inhibitor 0.5113 CYP450 2C9 substrate Non-substrate 0.8493 CYP450 2D6 substrate Non-substrate 0.7213 CYP450 3A4 substrate Substrate 0.5427 CYP450 1A2 substrate Non-inhibitor 0.6366 CYP450 2C9 inhibitor Non-inhibitor 0.6832 CYP450 2D6 inhibitor Non-inhibitor 0.5561 CYP450 2C19 inhibitor Non-inhibitor 0.6072 CYP450 3A4 inhibitor Non-inhibitor 0.9034 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6131 Ames test Non AMES toxic 0.5829 Carcinogenicity Non-carcinogens 0.9077 Biodegradation Not ready biodegradable 0.984 Rat acute toxicity 2.7483 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9261 hERG inhibition (predictor II) Inhibitor 0.8634
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6u-7290000000-aa6917e6f7df97f6bab9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0090000000-6fcc50853819e9c08409 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-4d35b66d8e5bcab76148 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-4dc395d32c678789d85b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-f71a7f10663eb5b2c2d9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0h0r-0190000000-bbcd3f9430dd6b27544a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-5390000000-84b77501bae6dbc2b584 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]- 180.0642133 predictedDarkChem Lite v0.1.0 [M-H]- 166.86087 predictedDeepCCS 1.0 (2019) [M+H]+ 180.6310133 predictedDarkChem Lite v0.1.0 [M+H]+ 169.21889 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.5030133 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.36931 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPoly [ADP-ribose] polymerase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- 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
- PARP1
- Uniprot ID
- P09874
- Uniprot Name
- Poly [ADP-ribose] polymerase 1
- Molecular Weight
- 113082.945 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 21:20 / Updated at June 12, 2020 16:52