(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
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Identification
- Generic Name
- (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
- DrugBank Accession Number
- DB08166
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.796
Monoisotopic: 328.109088893 - Chemical Formula
- C17H17ClN4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase pim-1 Not Available Humans - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Pyridoindoles
- Direct Parent
- Beta carbolines
- Alternative Parents
- Indolecarboxylic acids and derivatives / 3-alkylindoles / N-alkylindoles / 2-heteroaryl carboxamides / Aralkylamines / Piperidines / Aryl chlorides / N-methylpyrroles / Benzenoids / Heteroaromatic compounds show 11 more
- Substituents
- 2-heteroaryl carboxamide / 3-alkylindole / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LPFQFJAOMCGYCP-GFCCVEGCSA-N
- InChI
- InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
- IUPAC Name
- (4'R)-7'-chloro-9'-methyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile
- SMILES
- [H][C@@]1(C#N)C2=C(N(C)C3=CC(Cl)=CC=C23)C(=O)NC11CCNCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24851689
- PubChem Substance
- 99444637
- ChemSpider
- 25058649
- ZINC
- ZINC000024980601
- PDBe Ligand
- MB9
- PDB Entries
- 3cy2
Clinical Trials
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
Property Value Source Water Solubility 0.141 mg/mL ALOGPS logP 1.32 ALOGPS logP 0.94 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 12.89 Chemaxon pKa (Strongest Basic) 10 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.85 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 89.12 m3·mol-1 Chemaxon Polarizability 34.45 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
Property Value Probability Human Intestinal Absorption + 0.992 Blood Brain Barrier + 0.6275 Caco-2 permeable - 0.5962 P-glycoprotein substrate Substrate 0.8467 P-glycoprotein inhibitor I Inhibitor 0.6624 P-glycoprotein inhibitor II Inhibitor 0.5934 Renal organic cation transporter Inhibitor 0.5793 CYP450 2C9 substrate Non-substrate 0.7611 CYP450 2D6 substrate Non-substrate 0.7073 CYP450 3A4 substrate Substrate 0.7405 CYP450 1A2 substrate Inhibitor 0.6138 CYP450 2C9 inhibitor Inhibitor 0.5162 CYP450 2D6 inhibitor Inhibitor 0.5372 CYP450 2C19 inhibitor Non-inhibitor 0.5608 CYP450 3A4 inhibitor Inhibitor 0.6339 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6885 Ames test Non AMES toxic 0.638 Carcinogenicity Non-carcinogens 0.9324 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9287 hERG inhibition (predictor II) Inhibitor 0.8944
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-da94010cfb3fe1d93ac2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1009000000-1478d14e0fc480dfba13 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-61d13508b465fca486d5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-cc79845a1a087be95467 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d2331a5a3ff2c0fbb340 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0192000000-878b4331d04fa2e273c7 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]- 168.95888 predictedDeepCCS 1.0 (2019) [M+H]+ 171.31686 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.45763 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase pim-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
- Gene Name
- PIM1
- Uniprot ID
- P11309
- Uniprot Name
- Serine/threonine-protein kinase pim-1
- Molecular Weight
- 45411.905 Da
References
- 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 21:29 / Updated at June 12, 2020 16:52