A-620223

Identification

Name
A-620223
Accession Number
DB07330
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
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
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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

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
PubChem Compound
9925908
PubChem Substance
99443801
ChemSpider
8101543
BindingDB
27119
ChEMBL
CHEMBL452800
ZINC
ZINC000034031449
PDBe Ligand
AAI
PDB Entries
2rcw

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 Solubility0.339 mg/mLALOGPS
logP2.02ALOGPS
logP1.4ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.7ChemAxon
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.01 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.49 m3·mol-1ChemAxon
Polarizability33.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8604
Caco-2 permeable-0.7049
P-glycoprotein substrateSubstrate0.805
P-glycoprotein inhibitor IInhibitor0.6579
P-glycoprotein inhibitor IIInhibitor0.6935
Renal organic cation transporterInhibitor0.5113
CYP450 2C9 substrateNon-substrate0.8493
CYP450 2D6 substrateNon-substrate0.7213
CYP450 3A4 substrateSubstrate0.5427
CYP450 1A2 substrateNon-inhibitor0.6366
CYP450 2C9 inhibitorNon-inhibitor0.6832
CYP450 2D6 inhibitorNon-inhibitor0.5561
CYP450 2C19 inhibitorNon-inhibitor0.6072
CYP450 3A4 inhibitorNon-inhibitor0.9034
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6131
Ames testNon AMES toxic0.5829
CarcinogenicityNon-carcinogens0.9077
BiodegradationNot ready biodegradable0.984
Rat acute toxicity2.7483 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9261
hERG inhibition (predictor II)Inhibitor0.8634
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

Targets

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
  1. 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 September 15, 2010 15:20 / Updated on June 12, 2020 10:52

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