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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile
Identification
- Name
- 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile
- Accession Number
- DB08088
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 359.731
Monoisotopic: 359.064838997 - Chemical Formula
- C15H13ClF3N3O2
- InChI Key
- KALFKWQLCWAXJO-RNSKTZJQSA-N
- InChI
- InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
- IUPAC Name
- 4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-hexahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile
- SMILES
- N#CC1=CC=C(\N=C2/O[C@@]([H])(C(F)(F)F)[C@]3([H])[C@](O)([H])CCN23)C(C)=C1Cl
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAndrogen receptor 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
- Toxicity
- Not Available
- Affected organisms
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 3g0w
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 0.0826 mg/mL ALOGPS logP 3.86 ALOGPS logP 3.35 ChemAxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.43 ChemAxon pKa (Strongest Basic) 4.56 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 68.85 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 82.54 m3·mol-1 ChemAxon Polarizability 31.94 Å3 ChemAxon Number of Rings 3 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 + 0.9904 Blood Brain Barrier + 0.9368 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6102 P-glycoprotein inhibitor I Non-inhibitor 0.7059 P-glycoprotein inhibitor II Non-inhibitor 0.7488 Renal organic cation transporter Non-inhibitor 0.6698 CYP450 2C9 substrate Non-substrate 0.6363 CYP450 2D6 substrate Non-substrate 0.7709 CYP450 3A4 substrate Substrate 0.6614 CYP450 1A2 substrate Inhibitor 0.5421 CYP450 2C9 inhibitor Non-inhibitor 0.5559 CYP450 2D6 inhibitor Non-inhibitor 0.8434 CYP450 2C19 inhibitor Inhibitor 0.5678 CYP450 3A4 inhibitor Non-inhibitor 0.8852 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6798 Ames test Non AMES toxic 0.6131 Carcinogenicity Non-carcinogens 0.8499 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6110 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7526 hERG inhibition (predictor II) Non-inhibitor 0.7873
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
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzonitriles
- Direct Parent
- Benzonitriles
- Alternative Parents
- Toluenes / Chlorobenzenes / Aryl chlorides / Pyrrolidines / Oxazolidines / Secondary alcohols / Isoureas / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds show 6 more
- Substituents
- Benzonitrile / Chlorobenzene / Halobenzene / Toluene / Aryl chloride / Aryl halide / Oxazolidine / Pyrrolidine / Isourea / Secondary alcohol show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription ...
- Gene Name
- AR
- Uniprot ID
- P10275
- Uniprot Name
- Androgen receptor
- Molecular Weight
- 98987.9 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. [PubMed:10592235]
Drug created on September 15, 2010 15:28 / Updated on December 02, 2019 08:02