Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone
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Identification
- Generic Name
- Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone
- DrugBank Accession Number
- DB04144
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 567.506
Monoisotopic: 566.185146324 - Chemical Formula
- C30H32Cl2N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UE3 ubiquitin-protein ligase Mdm2 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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Piperazine carboxamides / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Imidazolines / Ureas / Tertiary amines show 9 more
- Substituents
- 1,4-diazinane / 2-imidazoline / Alkyl aryl ether / Amidine / Amine / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZXIPEZDMQNYFOO-WUFINQPMSA-N
- InChI
- InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1
- IUPAC Name
- 1-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine
- SMILES
- [H][C@]1(N=C(N(C(=O)N2CCNCC2)[C@]1([H])C1=CC=C(Cl)C=C1)C1=C(OC(C)C)C=C(OC)C=C1)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49867154
- PubChem Substance
- 46505482
- ChemSpider
- 25057760
- ZINC
- ZINC000014881086
- PDBe Ligand
- IMY
- PDB Entries
- 1ttv
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 0.000943 mg/mL ALOGPS logP 5.19 ALOGPS logP 5.91 Chemaxon logS -5.8 ALOGPS pKa (Strongest Basic) 7.82 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 154.08 m3·mol-1 Chemaxon Polarizability 59.51 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8932 Caco-2 permeable + 0.5 P-glycoprotein substrate Substrate 0.8023 P-glycoprotein inhibitor I Non-inhibitor 0.5752 P-glycoprotein inhibitor II Non-inhibitor 0.6935 Renal organic cation transporter Inhibitor 0.5988 CYP450 2C9 substrate Non-substrate 0.7007 CYP450 2D6 substrate Non-substrate 0.7551 CYP450 3A4 substrate Substrate 0.7001 CYP450 1A2 substrate Non-inhibitor 0.5974 CYP450 2C9 inhibitor Non-inhibitor 0.5648 CYP450 2D6 inhibitor Non-inhibitor 0.8083 CYP450 2C19 inhibitor Non-inhibitor 0.5888 CYP450 3A4 inhibitor Non-inhibitor 0.628 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6362 Ames test Non AMES toxic 0.6094 Carcinogenicity Non-carcinogens 0.6938 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6938 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6235 hERG inhibition (predictor II) Inhibitor 0.6975
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.37602 predictedDeepCCS 1.0 (2019) [M+H]+ 233.29958 predictedDeepCCS 1.0 (2019) [M+Na]+ 239.1804 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsE3 ubiquitin-protein ligase Mdm2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- E3 ubiquitin-protein ligase that mediates ubiquitination of p53/TP53, leading to its degradation by the proteasome. Inhibits p53/TP53- and p73/TP73-mediated cell cycle arrest and apoptosis by bindi...
- Gene Name
- MDM2
- Uniprot ID
- Q00987
- Uniprot Name
- E3 ubiquitin-protein ligase Mdm2
- Molecular Weight
- 55232.39 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52