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BW-A 58C

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Data Packages
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Identification

Generic Name
BW-A 58C
DrugBank Accession Number
DB06740
Background

BW-A 58C, also known as 2-(4-tert-butylcyclohexyl)-3-hydroxy-1,4-naphthoquinone, is an experimental naphthoquinone antimalarial drug which undergoes extensive alkyl hydroxylation to a single t-butylhydroxy metabolite in man in vivo and also in human liver microsomes, where this is catalysed primarily by a 54 kDa CYP2C9 form of cytochrome P450, P450hB20-27.

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 312.409
Monoisotopic: 312.172544633
Chemical Formula
C20H24O3
Synonyms
  • 2-(4-(1,1-Dimethylethyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione
  • 2-(4-tert-butylcyclohexyl)-3-hydroxy-1,4-naphthoquinone
  • 2-(4'-t-Butylcyclohexyl)-3-hydroxy-1,4-naphthoquinone
  • 2-[4-(1,1-Dimethylethyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione
External IDs
  • 58C80
  • BW-A 58C
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Pharmacology

Indication

Not Available

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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
94015-46-0
InChI Key
NWCVRXADYNRXCT-UHFFFAOYSA-N
InChI
InChI=1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3
IUPAC Name
2-(4-tert-butylcyclohexyl)-3-hydroxy-1,4-dihydronaphthalene-1,4-dione
SMILES
CC(C)(C)C1CCC(CC1)C1=C(O)C(=O)C2=CC=CC=C2C1=O

References

General References
Not Available
PubChem Compound
146797
PubChem Substance
347827788
ChemSpider
13749867
ZINC
ZINC000005114256

Clinical Trials

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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
PropertyValueSource
Water Solubility0.0115 mg/mLALOGPS
logP4.36ALOGPS
logP4.29Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)5.95Chemaxon
pKa (Strongest Basic)-5.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity91.83 m3·mol-1Chemaxon
Polarizability35.62 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-03di-0029000000-d8fd5b1c2eff6b20b9d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-0ac93c3121bb02de335e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gj-1393000000-cd5d0549788ddc00d848
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0159000000-b02607c4e64bf35b2d25
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0491000000-b8ea9a377fd84be34e02
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0950000000-7d5be65285a981e05632
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]-172.78549
predicted
DeepCCS 1.0 (2019)
[M+H]+175.1435
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.23665
predicted
DeepCCS 1.0 (2019)

Drug created at August 31, 2010 21:28 / Updated at June 12, 2020 16:52