Intoplicine

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

Identification

Generic Name
Intoplicine
DrugBank Accession Number
DB12868
Background

Intoplicine has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 348.45
Monoisotopic: 348.195011409
Chemical Formula
C21H24N4O
Synonyms
  • Intoplicine
External IDs
  • RP 60475

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 gamma carbolines. These are polycyclic aromatic compounds containing a gamma-carbazole(5H-pyrido[4,3-b]indole) moiety, with a structure characterized by the presence of pyridine fused to the pyrrole ring of an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Pyridoindoles
Direct Parent
Gamma carbolines
Alternative Parents
Naphthols and derivatives / Pyrrolopyridines / Indoles / Secondary alkylarylamines / Methylpyridines / Aminopyridines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Imidolactams / Pyrroles / Heteroaromatic compounds
show 5 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-naphthol / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Gamma-carboline / Heteroaromatic compound / Hydrocarbon derivative
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FB2CIN6HMI
CAS number
125974-72-3
InChI Key
QROONAIPJKQFMC-UHFFFAOYSA-N
InChI
InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)
IUPAC Name
16-{[3-(dimethylamino)propyl]amino}-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-5-ol
SMILES
CN(C)CCCNC1=NC=C(C)C2=C1C1=C(N2)C=CC2=CC(O)=CC=C12

References

General References
Not Available
PubChem Compound
65954
PubChem Substance
347829026
ChemSpider
59357
ChEBI
135474
ChEMBL
CHEMBL1908351
ZINC
ZINC000001629400

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.0113 mg/mLALOGPS
logP3.76ALOGPS
logP1.97Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.85Chemaxon
pKa (Strongest Basic)10.63Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area64.18 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity108.18 m3·mol-1Chemaxon
Polarizability39.37 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0002-0009000000-b2e0ffae833b63329478
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-8581d4422150fe53f8a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2009000000-12b61761f4c1038da27f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0039000000-c4898c3de56c97145bfb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9051000000-8ba51565fec22d41b84e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-91ea1c63bf67c21f8b81
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]-184.72728
predicted
DeepCCS 1.0 (2019)
[M+H]+187.08528
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.04897
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:53 / Updated at February 21, 2021 18:54