7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
Identification
- Generic Name
- 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile
- DrugBank Accession Number
- DB06972
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile (DB06972)
- Weight
- Average: 408.28
Monoisotopic: 407.059217531 - Chemical Formula
- C22H15Cl2N3O
- 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
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Not Available
- Mechanism of action
Target Actions Organism UIntegrin alpha-L 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 pyrrolizines. These are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolizines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolizines
- Alternative Parents
- Dichlorobenzenes / Benzonitriles / Aryl chlorides / Tertiary carboxylic acid amides / Pyrrolines / Pyrrolidines / Lactams / Nitriles / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1,3-dichlorobenzene / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Benzonitrile / Carbonitrile / Carbonyl group / Carboxamide group show 19 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
- TZCXQSNBTXDAJG-QFIPXVFZSA-N
- InChI
- InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
- IUPAC Name
- (7aS)-7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
- SMILES
- ClC1=CC(=CC(Cl)=C1)C1=C(C#N)[C@@]2(CC3=CC=C(C=C3)C#N)CCCN2C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16040268
- PubChem Substance
- 99443443
- ChemSpider
- 13168816
- ChEMBL
- CHEMBL232942
- ZINC
- ZINC000016052276
- PDBe Ligand
- 2O7
- PDB Entries
- 2o7n
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 0.00705 mg/mL ALOGPS logP 4.3 ALOGPS logP 4.59 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) -0.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 67.89 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 109.32 m3·mol-1 Chemaxon Polarizability 41.14 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 + 1.0 Blood Brain Barrier + 0.9812 Caco-2 permeable + 0.512 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Inhibitor 0.802 P-glycoprotein inhibitor II Inhibitor 0.957 Renal organic cation transporter Inhibitor 0.6812 CYP450 2C9 substrate Non-substrate 0.822 CYP450 2D6 substrate Non-substrate 0.7798 CYP450 3A4 substrate Substrate 0.7535 CYP450 1A2 substrate Inhibitor 0.5703 CYP450 2C9 inhibitor Inhibitor 0.6181 CYP450 2D6 inhibitor Non-inhibitor 0.7223 CYP450 2C19 inhibitor Inhibitor 0.7454 CYP450 3A4 inhibitor Inhibitor 0.8925 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8936 Ames test Non AMES toxic 0.6553 Carcinogenicity Non-carcinogens 0.8741 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6696 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9217 hERG inhibition (predictor II) Inhibitor 0.5522
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated ...
- Gene Name
- ITGAL
- Uniprot ID
- P20701
- Uniprot Name
- Integrin alpha-L
- Molecular Weight
- 128768.495 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 21:18 / Updated at June 12, 2020 16:52