L-778123
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Identification
- Generic Name
- L-778123
- DrugBank Accession Number
- DB07227
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 405.88
Monoisotopic: 405.135637994 - Chemical Formula
- C22H20ClN5O
- Synonyms
- Not Available
- External IDs
- L-778123
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 UGeranylgeranyl transferase type-1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- Phenylpiperazines
- Alternative Parents
- N-arylpiperazines / Alpha amino acids and derivatives / Benzonitriles / Aralkylamines / Chlorobenzenes / N-alkylpiperazines / Aryl chlorides / N-substituted imidazoles / Tertiary carboxylic acid amides / Heteroaromatic compounds show 9 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 31ZXM8ZKQ3
- CAS number
- 183499-57-2
- InChI Key
- JNUGFGAVPBYSHF-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
- IUPAC Name
- 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
- SMILES
- ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 216454
- PubChem Substance
- 99443698
- ChemSpider
- 187601
- BindingDB
- 50097071
- ChEMBL
- CHEMBL279433
- ZINC
- ZINC000053070632
- PDBe Ligand
- 778
- PDB Entries
- 1s63 / 1s64 / 3q7a
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 0.17 mg/mL ALOGPS logP 2.96 ALOGPS logP 2.73 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 17.53 Chemaxon pKa (Strongest Basic) 6.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 65.16 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.98 m3·mol-1 Chemaxon Polarizability 42.36 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 + 0.9849 Blood Brain Barrier + 0.9204 Caco-2 permeable + 0.5164 P-glycoprotein substrate Non-substrate 0.5353 P-glycoprotein inhibitor I Inhibitor 0.862 P-glycoprotein inhibitor II Inhibitor 0.8472 Renal organic cation transporter Inhibitor 0.7014 CYP450 2C9 substrate Non-substrate 0.7747 CYP450 2D6 substrate Non-substrate 0.7064 CYP450 3A4 substrate Substrate 0.7504 CYP450 1A2 substrate Inhibitor 0.9074 CYP450 2C9 inhibitor Non-inhibitor 0.6902 CYP450 2D6 inhibitor Inhibitor 0.6086 CYP450 2C19 inhibitor Inhibitor 0.9066 CYP450 3A4 inhibitor Inhibitor 0.5809 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9002 Ames test Non AMES toxic 0.8076 Carcinogenicity Non-carcinogens 0.9107 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7985 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6439 hERG inhibition (predictor II) Inhibitor 0.849
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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the transfer of a geranyl-geranyl moiety from geranyl-geranyl pyrophosphate to a cysteine at the fourth position from the C-terminus of proteins having the C-terminal sequence Cys-aliphat...
- Gene Name
- PGGT1B
- Uniprot ID
- P53609
- Uniprot Name
- Geranylgeranyl transferase type-1 subunit beta
- Molecular Weight
- 42367.81 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 21:19 / Updated at June 12, 2020 16:52