SCH-486757
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- SCH-486757
- DrugBank Accession Number
- DB12782
- Background
Sch 486757 has been used in trials studying the treatment of Cough.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 440.37
Monoisotopic: 439.1218178 - Chemical Formula
- C24H23Cl2N3O
- Synonyms
- Not Available
- External IDs
- SCH 486757
- SCH486757
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Tropane alkaloids / Chlorobenzenes / Aralkylamines / Pyrimidines and pyrimidine derivatives / Piperidines / N-alkylpyrrolidines / Aryl chlorides / Tertiary alcohols / Heteroaromatic compounds / Trialkylamines show 5 more
- Substituents
- Alcohol / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Chlorobenzene / Cyclic alcohol / Diphenylmethane show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2HV668N62T
- CAS number
- 524019-25-8
- InChI Key
- MQWMHMZNBGQNMT-XHNJZIHCSA-N
- InChI
- InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24-
- IUPAC Name
- (1R,3R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(pyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
- SMILES
- O[C@]1(C[C@@H]2CC[C@H](C1)N2C(C1=CC=CC=C1Cl)C1=CC=CC=C1Cl)C1=NC=CC=N1
References
- General References
- Not Available
- External Links
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00687 mg/mL ALOGPS logP 4.53 ALOGPS logP 4.96 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 12.78 Chemaxon pKa (Strongest Basic) 7.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.25 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 119.93 m3·mol-1 Chemaxon Polarizability 45.04 Å3 Chemaxon Number of Rings 5 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-0eea45accf36a64a0bc6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-f486d00297d8627b6a7b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-458e180d9aed3304a175 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-6083900000-3f16a9965bae2abd8bfb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0398200000-052c849f9b65ec9ad596 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9116100000-926c17abed2ceaa799f8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.33318 predictedDeepCCS 1.0 (2019) [M+H]+ 192.72874 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.66798 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:12 / Updated at June 12, 2020 16:53