Intoplicine
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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
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- 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 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
- 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
- External Links
- PubChem Compound
- 65954
- PubChem Substance
- 347829026
- ChemSpider
- 59357
- ChEBI
- 135474
- ChEMBL
- CHEMBL1908351
- ZINC
- ZINC000001629400
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Unspecified Adult Solid Tumor, Protocol Specific 1
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
Property Value Source Water Solubility 0.0113 mg/mL ALOGPS logP 3.76 ALOGPS logP 1.97 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 8.85 Chemaxon pKa (Strongest Basic) 10.63 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 64.18 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.18 m3·mol-1 Chemaxon Polarizability 39.37 Å3 Chemaxon Number of Rings 4 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-b2e0ffae833b63329478 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-8581d4422150fe53f8a9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-2009000000-12b61761f4c1038da27f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0039000000-c4898c3de56c97145bfb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9051000000-8ba51565fec22d41b84e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-91ea1c63bf67c21f8b81 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]- 184.72728 predictedDeepCCS 1.0 (2019) [M+H]+ 187.08528 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.04897 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:53 / Updated at February 21, 2021 18:54