(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE
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Identification
- Generic Name
- (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE
- DrugBank Accession Number
- DB08676
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 453.5356
Monoisotopic: 453.216475133 - Chemical Formula
- C27H27N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Not Available Humans UProtein farnesyltransferase subunit beta 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GBEQWWUQNVMGMR-LLHWJCAFSA-N
- InChI
- InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1
- IUPAC Name
- (5S,18R)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(27),9,11,15,21(29),22,24(28),25-octaene-18-carbonitrile
- SMILES
- [H][C@]12CCN(C1=O)C1=CC=CC3=C1C=C(OC1([H])CC(CN4C=NC=C4CCN2)=CC[C@]1([H])C#N)C=C3
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ld7
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 0.116 mg/mL ALOGPS logP 2.43 ALOGPS logP 1.68 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 17.66 Chemaxon pKa (Strongest Basic) 7.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.18 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 129.92 m3·mol-1 Chemaxon Polarizability 48.58 Å3 Chemaxon Number of Rings 6 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 + 1.0 Blood Brain Barrier + 0.9247 Caco-2 permeable + 0.5389 P-glycoprotein substrate Substrate 0.5842 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Non-inhibitor 0.7926 Renal organic cation transporter Inhibitor 0.5326 CYP450 2C9 substrate Non-substrate 0.8502 CYP450 2D6 substrate Non-substrate 0.7377 CYP450 3A4 substrate Substrate 0.6391 CYP450 1A2 substrate Inhibitor 0.5888 CYP450 2C9 inhibitor Inhibitor 0.5905 CYP450 2D6 inhibitor Non-inhibitor 0.7424 CYP450 2C19 inhibitor Inhibitor 0.5249 CYP450 3A4 inhibitor Non-inhibitor 0.68 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7791 Ames test Non AMES toxic 0.5258 Carcinogenicity Non-carcinogens 0.9084 Biodegradation Not ready biodegradable 0.9939 Rat acute toxicity 2.6690 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6561 hERG inhibition (predictor II) Non-inhibitor 0.5678
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Rab geranylgeranyltransferase activity
- Specific Function
- Essential subunit of both the farnesyltransferase and the geranylgeranyltransferase complex. Contributes to the transfer of a farnesyl or geranylgeranyl moiety from farnesyl or geranylgeranyl dipho...
- Gene Name
- FNTA
- Uniprot ID
- P49354
- Uniprot Name
- Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha
- Molecular Weight
- 44408.32 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]
2. DetailsProtein farnesyltransferase subunit beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential subunit of the farnesyltransferase complex. Catalyzes the transfer of a farnesyl moiety from farnesyl diphosphate to a cysteine at the fourth position from the C-terminus of several prote...
- Gene Name
- FNTB
- Uniprot ID
- P49356
- Uniprot Name
- Protein farnesyltransferase subunit beta
- Molecular Weight
- 48773.2 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 21:33 / Updated at June 12, 2020 16:52