SCH-486757

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

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
11597355
PubChem Substance
347828963
ChemSpider
32701876

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCough2

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
PropertyValueSource
Water Solubility0.00687 mg/mLALOGPS
logP4.53ALOGPS
logP4.96Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.78Chemaxon
pKa (Strongest Basic)7.45Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.25 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity119.93 m3·mol-1Chemaxon
Polarizability45.04 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-0eea45accf36a64a0bc6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-f486d00297d8627b6a7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-458e180d9aed3304a175
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-6083900000-3f16a9965bae2abd8bfb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0398200000-052c849f9b65ec9ad596
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9116100000-926c17abed2ceaa799f8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.33318
predicted
DeepCCS 1.0 (2019)
[M+H]+192.72874
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.66798
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:12 / Updated at June 12, 2020 16:53