CAS REGISTRYSM: Where do all
those molecules come from?
Roger Schenck
CAS Content Planning
240th ACS National Meeting
Boston
August 24, 2010
August 31, 2010
Agenda
•
•
A short quiz: How well do you know your substances?
•
•
What are the sources of these substances?
•
How does CAS maintain the REGISTRY “gold
standard” of substance information?
How has the CAS substance collection grown over the
years?
How is CAS responding to the challenge of the
accelerating discovery of substances?
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August 31, 2010
A short quiz: How well do you know your
substances?
Q:
Primates, guinea pigs, and some fruit-eating
bats are the only creatures that cannot
synthesize this macro nutrient. What is…?
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August 31, 2010
L-Ascorbic acid,
Vitamin C
A:
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August 31, 2010
Q:
Many times stronger than steel
with only 1/6 the weight, this
has been proposed as the
material for a space elevator.
What is it…?
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August 31, 2010
Carbon nanotube
A:
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August 31, 2010
Q:
What substance would be
“death by chocolate” for
your dog?
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August 31, 2010
Theobromine
A:
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August 31, 2010
Q:
What substance causes the
black ears and paws of Siamese
cats and Himalyan rabbits?
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August 31, 2010
Tyrosinase
A:
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August 31, 2010
Q:
CAS calls it 3,4,4,5-tetramethyl-2,5-cyclohexadien-1-one.
What is one trivial name for this substance?
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August 31, 2010
Penguinone
A:
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August 31, 2010
Q:
What well-known
politician published a
paper on this substance
in 1952?
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August 31, 2010
Margaret
Thatcher
(M. H. Roberts)
A:
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August 31, 2010
Q:
How do you make a
zombie?
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August 31, 2010
Tetrodotoxin
A:
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August 31, 2010
Registered
compounds
(millions)
CAS REGISTRY has grown steadily since 1965,
but growth has accelerated in the past decade
Total Small Molecules
60
50
40
30
20
10
0
65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 0
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1
2
3
4
5
6
7
8
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August 31, 2010
(millions)
Registration of the first 10M substances took
33 years, but in 2009 10M were registered in
just one year
CAS REGISTRY Growth 2003-2009
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August 31, 2010
54.6 Million
registered organic & inorganic substances
By August 17, 2010, CAS
REGISTRY had recorded
54,648,138 small molecules.
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August 31, 2010
Only substances that meet certain criteria are
permitted to enter the CAS REGISTRY
CAS
CAS
REGISTRY
REGISTRY
B
Borophyll
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August 31, 2010
What criteria must a substance meet to be
included in the CAS REGISTRY?
A substance must be
• identified by CAS as coming from a
reputable source, including but not
limited to patents, journals, chemical
catalogs, and substance collections
on the Web
• described in largely unambiguous
terms
• characterized by physical methods
or described in a patent document
example or claim
• consistent with the laws of atomic
covalent organization
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August 31, 2010
Where do these molecules come from?
Substance Count
(Millions)
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August 31, 2010
Since 1997 patents have provided more new
small molecules than have journals
PCT application
“A new antibacterial…..”
• 250 pages
• 24 claims
• 608 new compounds
• 291 previously
referenced compounds
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August 31, 2010
Chemical libraries are the second largest source
of new molecules
What are chemical libraries?
•
Often a collection of drug-like small
molecules to be used as leads in
high-throughput screening or
industrial manufacture
•
Each substance has associated
information stored in some kind
of database, such as the
–
–
–
–
chemical structure
purity
quantity
physiochemical characteristics
of the compound
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August 31, 2010
Chemical catalogs with products “in stock” are a
growing source of new molecular descriptions
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August 31, 2010
Other sources of new small molecules:
national chemical regulatory inventories
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August 31, 2010
National chemical regulatory inventory: EINECS
European INventory of Existing Commercial chemical Substances
New European Union regulations:
REACH (Registration, Evaluation,
Authorisation and Restriction of
CHemical substances) June 1,
2007
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August 31, 2010
National chemical regulatory inventory: NDSL
Canadian Non-Domestic Substances List
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August 31, 2010
National chemical regulatory inventory: TSCA
U.S. EPA: Toxic Substance Control Act
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August 31, 2010
How is CAS responding to the challenges of the
accelerating discovery of substances?
Two aspects to CAS’
response:
1.
Use of new technology and
electronic processing to
expedite registration
–
–
–
2.
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Name-matching
Using electronic
publications supplied by
publishers
Taking advantage of
desktop publishing
Continue to maintain quality
standards
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August 31, 2010
CAS scientists―biologists, chemists, and
information scientists―are substance experts
with advanced degrees
• Collectively
they know 50
different
languages
• They monitor
the entire range
of scientific
literature that
contains
chemical
information
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August 31, 2010
Everyday analysis of chemical literature by
CAS chemists provides three-fourths of new
registrations
Source
Selection
Document
Indexing
Reaction
Indexing
Markush
Indexing
Authority
Process
CAS chemists create value by consistently interpreting chemical
information and applying CAS rules
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August 31, 2010
Most new molecules are encountered by CAS
chemists as they create preparation and reaction
descriptions
1. Review reaction and structure
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2. Create registration record
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August 31, 2010
CAS chemists interpret chemical nomenclature,
translate it, and register new compounds
1. Description in the patent application
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August 31, 2010
Maintaining the REGISTRY gold standard of
quality substance information on a daily basis
A recent
example
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August 31, 2010
Maintaining the REGISTRY gold standard of
quality substance information on a daily basis
CAS is a division of the American Chemical Society.
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August 31, 2010
Maintaining the REGISTRY gold standard of
quality substance information on a daily basis
Substance
SubstanceWR319535
WR319535isisthe
the
11RR,,44SSenantiomer
enantiomeras
asdrawn.
drawn.
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August 31, 2010
Maintaining the REGISTRY gold standard of
quality substance information on a daily basis
Substance
SubstanceWR319581
WR319581isis
the
the11SS,,44RRenantiomer
enantiomerof
of
WR319535
WR319535
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Thank you for your attention.
Questions?