NAV

A-620223

Identification

Generic Name
A-620223
DrugBank Accession Number
DB07330
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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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
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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 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
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-MSsplash10-0a6u-7290000000-aa6917e6f7df97f6bab9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0090000000-6fcc50853819e9c08409
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-4d35b66d8e5bcab76148
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-4dc395d32c678789d85b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-f71a7f10663eb5b2c2d9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h0r-0190000000-bbcd3f9430dd6b27544a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5390000000-84b77501bae6dbc2b584
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]-180.0642133
predicted
DarkChem Lite v0.1.0
[M-H]-166.86087
predicted
DeepCCS 1.0 (2019)
[M+H]+180.6310133
predicted
DarkChem Lite v0.1.0
[M+H]+169.21889
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.5030133
predicted
DarkChem Lite v0.1.0
[M+Na]+175.36931
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Poly [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
  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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52