NAV

PCI-27483

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
PCI-27483
DrugBank Accession Number
DB13000
Background

PCI-27483 has been used in trials studying the treatment of Pancreatic Cancer, Ductal Adrenocarcinoma, and Exocrine Pancreatic Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 596.57
Monoisotopic: 596.132547551
Chemical Formula
C26H24N6O9S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Phenylbenzimidazoles
Direct Parent
Phenylbenzimidazoles
Alternative Parents
Aspartic acid and derivatives / N-acyl-L-alpha-amino acids / Biphenyls and derivatives / Phenylimidazoles / Phenylacetamides / Benzenesulfonamides / Benzenesulfonyl compounds / 1-hydroxy-2-unsubstituted benzenoids / Organosulfonamides / Dicarboxylic acids and derivatives
show 11 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-phenylimidazole / Alpha-amino acid or derivatives / Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aspartic acid or derivatives / Azacycle / Azole / Benzenesulfonamide
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6073LCU8U9
CAS number
871266-63-6
InChI Key
WDJHHCAKBRKCLW-IBGZPJMESA-N
InChI
InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1
IUPAC Name
(2S)-2-{2-[5-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2',6-dihydroxy-5'-sulfamoyl-[1,1'-biphenyl]-3-yl]acetamido}butanedioic acid
SMILES
NC(=N)C1=CC=C2N=C(NC2=C1)C1=CC(CC(=O)N[C@@H](CC(O)=O)C(O)=O)=CC(=C1O)C1=CC(=CC=C1O)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
71587837
PubChem Substance
347829137
ChemSpider
32697927
ZINC
ZINC000043100782

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDuctal Adenocarcinoma / Exocrine Pancreatic Cancer / Pancreatic Cancer1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0417 mg/mLALOGPS
logP1.08ALOGPS
logP-1.6Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.96Chemaxon
pKa (Strongest Basic)11.66Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area282.87 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity167.64 m3·mol-1Chemaxon
Polarizability58.12 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0imi-0000190000-38c2f762bf6d6cb8e98d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08i9-6500090000-d6384f087b49a90c1ecc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pwi-2000790000-68ffb220ec7f12865858
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bti-8900280000-780fa910a8724663209e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-3003960000-b3dd7c20a716e7219bc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3000290000-2ac11888cb7f28f88aca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.29514
predicted
DeepCCS 1.0 (2019)
[M+H]+221.12001
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.72585
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:57 / Updated at June 12, 2020 16:53