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Chemistry

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Also known as: 820211-82-3, Elafin, Human elafin, Tiprelestat [inn], Trappin-2, Unii-78i8295690
Molecular Formula
C254H416N72O75S10
Molecular Weight
5999  g/mol
InChI Key
MDCUNMLZLNGCQA-HWOAGHQOSA-N

Tiprelestat
A secretory proteinase inhibitory protein that was initially purified from human SKIN. It is found in a variety mucosal secretions and is present at high levels in SPUTUM. Elafin may play a role in the innate immunity (IMMUNITY, INNATE) response of the LUNG.
1 2D Structure

Tiprelestat

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(1R,4S,4aS,7S,7aS,10S,10aS,13aR,16S,20aS,22S,23aS,25S,26aS,28S,29aS,31S,32aS,34R,37S,40S,43S,46S,49S,52S,58R,63R,66S,72S,75R,81S,84S,87R,92R,98S)-58-[[(2S)-2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7a,10a,23a-tris(4-aminobutyl)-7,22-bis(2-amino-2-oxoethyl)-4a,40,46,49-tetrakis[(2S)-butan-2-yl]-4,37-bis(3-carbamimidamidopropyl)-66-(2-carboxyethyl)-26a,32a-bis(carboxymethyl)-29a-[(1R)-1-hydroxyethyl]-72-(hydroxymethyl)-31,84-dimethyl-20a,25,43-tris(2-methylpropyl)-28,81-bis(2-methylsulfanylethyl)-2a,3,5a,6,8a,9,11a,15,18a,21,21a,24,24a,27,27a,30,30a,33,33a,35a,36,39,42,45,48,51,57,64,67,70,73,76,79,82,85,93,99-heptatriacontaoxo-15a,16a,38a,39a,60,61,89,90-octathia-a,2,3a,5,6a,8,9a,12a,14,19a,20,22a,23,25a,26,28a,29,31a,32,34a,35,36a,38,41,44,47,50,56,65,68,71,74,77,80,83,86,94-heptatriacontazaoctacyclo[90.25.17.434,75.263,113.010,14.016,20.052,56.094,98]tetracontahectane-87-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
2.1.2 InChI
InChI=1S/C254H416N72O75S10/c1-28-129(17)195-239(387)288-142(60-38-43-85-258)208(356)283-141(59-37-42-84-257)210(358)306-168-120-407-406-119-167-228(376)294-152(99-123(5)6)215(363)284-140(58-36-41-83-256)209(357)296-158(106-191(347)348)221(369)317-200(137(25)331)244(392)299-157(105-190(345)346)218(366)308-169(248(396)321-91-49-65-172(321)231(379)274-110-186(339)310-195)121-410-408-117-165(227(375)295-155(102-138-55-33-32-34-56-138)220(368)313-194(128(15)16)251(399)325-95-53-68-175(325)232(380)292-151(252(400)401)73-77-180(262)333)302-203(351)135(23)276-207(355)147(80-97-402-26)278-183(336)107-272-206(354)163-115-404-405-116-164(225(373)277-134(22)202(350)282-148(81-98-403-27)214(362)293-153(100-124(7)8)216(364)300-159(104-182(264)335)247(395)326-96-54-71-178(326)250(398)324-94-52-67-174(324)233(381)297-156(103-181(263)334)217(365)285-143(211(359)305-167)62-45-87-269-253(265)266)304-212(360)144(63-46-88-270-254(267)268)289-240(388)196(130(18)29-2)314-219(367)154(101-125(9)10)298-241(389)197(131(19)30-3)316-242(390)198(132(20)31-4)315-236(384)177-70-51-93-323(177)249(397)170(122-411-409-118-166(307-229(168)377)226(374)286-145(74-78-188(341)342)205(353)271-108-184(337)279-160(112-327)222(370)303-163)309-223(371)161(113-328)280-185(338)109-273-230(378)171-64-48-90-320(171)245(393)149(61-39-44-86-259)291-243(391)199(136(24)330)318-224(372)162(114-329)301-238(386)193(127(13)14)311-234(382)173-66-47-89-319(173)187(340)111-275-204(352)139(57-35-40-82-255)287-237(385)192(126(11)12)312-235(383)176-69-50-92-322(176)246(394)150(75-79-189(343)344)290-213(361)146(72-76-179(261)332)281-201(349)133(21)260/h32-34,55-56,123-137,139-178,192-200,327-331H,28-31,35-54,57-122,255-260H2,1-27H3,(H2,261,332)(H2,262,333)(H2,263,334)(H2,264,335)(H,271,353)(H,272,354)(H,273,378)(H,274,379)(H,275,352)(H,276,355)(H,277,373)(H,278,336)(H,279,337)(H,280,338)(H,281,349)(H,282,350)(H,283,356)(H,284,363)(H,285,365)(H,286,374)(H,287,385)(H,288,387)(H,289,388)(H,290,361)(H,291,391)(H,292,380)(H,293,362)(H,294,376)(H,295,375)(H,296,357)(H,297,381)(H,298,389)(H,299,392)(H,300,364)(H,301,386)(H,302,351)(H,303,370)(H,304,360)(H,305,359)(H,306,358)(H,307,377)(H,308,366)(H,309,371)(H,310,339)(H,311,382)(H,312,383)(H,313,368)(H,314,367)(H,315,384)(H,316,390)(H,317,369)(H,318,372)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,400,401)(H4,265,266,269)(H4,267,268,270)/t129-,130-,131-,132-,133-,134-,135-,136+,137+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,192-,193-,194-,195-,196-,197-,198-,199-,200-/m0/s1
2.1.3 InChI Key
MDCUNMLZLNGCQA-HWOAGHQOSA-N
2.1.4 Canonical SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)N3)CCCNC(=N)N)CC(=O)N)CC(=O)N)CC(C)C)CCSC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCCN7C(=O)C(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CO)CCC(=O)O)NC2=O)NC(=O)C(CO)NC(=O)CNC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C9CCCN9C(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)N)C(C)CC)C(C)CC)CC(C)C)C(C)CC)CCCNC(=N)N)CCSC)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)O)C(=O)N2CCCC2C(=O)NCC(=O)N1)CC(=O)O)C(C)O)CC(=O)O)CCCCN)CC(C)C)CCCCN)CCCCN
2.1.5 Isomeric SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)CC(=O)N)CC(=O)N)CC(C)C)CCSC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)CO)CCC(=O)O)NC2=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]9CCCN9C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)N)[C@@H](C)CC)[C@@H](C)CC)CC(C)C)[C@@H](C)CC)CCCNC(=N)N)CCSC)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)CC(=O)O)[C@@H](C)O)CC(=O)O)CCCCN)CC(C)C)CCCCN)CCCCN
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Antileukoproteinase, Skin-derived

2. Elafin

3. Inhibitor Wap3, Protease

4. Peptidase Inhibitor 3, Skin Derived

5. Peptidase Inhibitor 3, Skin-derived

6. Protease Inhibitor 3, Skin Derived

7. Protease Inhibitor 3, Skin-derived

8. Protease Inhibitor Wap3

9. Skin Derived Antileukoproteinase

10. Skin-derived Antileukoproteinase

2.2.2 Depositor-Supplied Synonyms

1. 820211-82-3

2. Elafin

3. Human Elafin

4. Tiprelestat [inn]

5. Trappin-2

6. Unii-78i8295690

7. Dtxsid00231519

8. Human Elafin (elastase-specific Inhibitor, Skin-derived Antileukoproteinase, Peptidase Inhibitor 3)

9. 78i8295690

2.3 Create Date
2009-09-22
3 Chemical and Physical Properties
Molecular Weight 5999 g/mol
Molecular Formula C254H416N72O75S10
XLogP3-25.6
Hydrogen Bond Donor Count74
Hydrogen Bond Acceptor Count93
Rotatable Bond Count115
Exact Mass5996.8225594 g/mol
Monoisotopic Mass5994.8158498 g/mol
Topological Polar Surface Area2550 Ų
Heavy Atom Count411
Formal Charge0
Complexity15200
Isotope Atom Count0
Defined Atom Stereocenter Count58
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Indication

Investigated for use/treatment in inflammatory disorders (unspecified).


Treatment of oesophageal carcinoma


5 Pharmacology and Biochemistry
5.1 MeSH Pharmacological Classification

Protease Inhibitors

Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES). (See all compounds classified as Protease Inhibitors.)


5.2 Mechanism of Action

Elafin is able to abrogate lipopolysaccharide-induced production of monocyte chemotactic protein 1 in monocytes by inhibiting AP-1 and NFkappaB activation. Due to its selective expression at mucosal surfaces as well as in alveolar macrophages, monocytes and neutrophils, the ability of Elafin to inhibit the lipopolysaccharide signaling pathway may be important in disease states such as cystic fibrosis, pneumonia, and acute respiratory distress syndrome. The inhibition of two key inflammatory pathways confirms the importance of Elafin as a mediator of the innate immune response.


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