Depelestat

Basic Information

CAS ID: 506433-25-6
Molecular Formula: C282H412N74O75S6
Molecular Weight: 6231.2 g/mol
Monoisotopic Mass: 6229.912 g/mol
Class: Peptide
Natural Product: No
Other Names: DX-890 | DEPELESTAT
Analysis: Drug repositioning mechanism analysis

O NH O NH O NH O N O NH S S O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH S S O NH O NH O NH O N O NH O NH O NH O NH HO NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O NH O N O NH O NH O NH O NH O NH NH H2N NH O OH NH2 NH2 O NH O NH O NH O NH S S O NH O NH O N O NH O NH2 NH O NH O O OH NH2 O NH O NH O N O OH OH O OH NH NH NH2 O OH NH2 O HO OH OH H2N O H2N O H2N O H2N NH HN NH2

Compound Structure and Identifier

InChI: InChI=1S/C282H412N74O75S6/c1-21-150(15)229-273(424)312-154(19)232(383)328-185(117-157-58-30-24-31-59-157)255(406)339-196(123-160-64-36-27-37-65-160)277(428)353-110-52-76-205(353)267(418)324-177(74-50-108-300-282(296)297)246(397)332-189(124-164-129-301-170-67-39-38-66-168(164)170)250(401)310-153(18)231(382)327-184(116-156-56-28-23-29-57-156)253(404)334-193(128-224(380)381)251(402)311-155(20)234(385)347-225(146(7)8)270(421)325-171(68-40-44-102-283)236(387)304-132-215(367)313-173(69-41-45-103-284)242(393)344-202-142-436-435-141-201-262(413)319-176(73-49-107-299-281(294)295)244(395)321-180(95-100-222(376)377)248(399)330-188(121-163-84-90-167(360)91-85-163)257(408)342-198(241(392)307-135-218(370)346-228(149(13)14)278(429)356-113-55-79-208(356)279(430)431)138-432-434-140-200(341-233(384)152(17)309-235(386)169(287)92-98-220(372)373)263(414)333-192(127-212(291)364)259(410)337-194(115-145(5)6)275(426)355-112-54-78-207(355)269(420)351-230(151(16)22-2)274(425)349-227(148(11)12)271(422)326-172(72-48-106-298-280(292)293)237(388)308-136-219(371)352-109-51-75-204(352)266(417)345-203(265(416)350-229)143-437-433-139-199(316-214(366)131-302-213(365)130-303-239(390)183(119-161-80-86-165(358)87-81-161)335-268(419)206-77-53-111-354(206)276(427)195(122-159-62-34-26-35-63-159)338-252(403)182(114-144(3)4)336-272(423)226(147(9)10)348-264(202)415)261(412)320-178(93-97-209(288)361)238(389)305-133-216(368)314-190(125-210(289)362)240(391)306-134-217(369)315-191(126-211(290)363)258(409)318-175(71-43-47-105-286)245(396)329-186(118-158-60-32-25-33-61-158)254(405)331-187(120-162-82-88-166(359)89-83-162)256(407)340-197(137-357)260(411)323-179(94-99-221(374)375)247(398)317-174(70-42-46-104-285)243(394)322-181(249(400)343-201)96-101-223(378)379/h23-39,56-67,80-91,129,144-155,169,171-208,225-230,301,357-360H,21-22,40-55,68-79,92-128,130-143,283-287H2,1-20H3,(H2,288,361)(H2,289,362)(H2,290,363)(H2,291,364)(H,302,365)(H,303,390)(H,304,387)(H,305,389)(H,306,391)(H,307,392)(H,308,388)(H,309,386)(H,310,401)(H,311,402)(H,312,424)(H,313,367)(H,314,368)(H,315,369)(H,316,366)(H,317,398)(H,318,409)(H,319,413)(H,320,412)(H,321,395)(H,322,394)(H,323,411)(H,324,418)(H,325,421)(H,326,422)(H,327,382)(H,328,383)(H,329,396)(H,330,399)(H,331,405)(H,332,397)(H,333,414)(H,334,404)(H,335,419)(H,336,423)(H,337,410)(H,338,403)(H,339,406)(H,340,407)(H,341,384)(H,342,408)(H,343,400)(H,344,393)(H,345,417)(H,346,370)(H,347,385)(H,348,415)(H,349,425)(H,350,416)(H,351,420)(H,372,373)(H,374,375)(H,376,377)(H,378,379)(H,380,381)(H,430,431)(H4,292,293,298)(H4,294,295,299)(H4,296,297,300)/t150-,151-,152-,153-,154-,155-,169-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,225-,226-,227-,228-,229-,230-/m0/s1 See All
InChI Key: CARVNSROHCBVAO-BUGJESOBSA-N
Smiles: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NCC(=O)NCC(=O)N4)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)CC(C)C)C(C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)CC)C)CC9=CC=CC=C9)CC2=CC=CC=C2)CCCNC(=N)N)CC2=CNC3=CC=CC=C32)C)CC2=CC=CC=C2)CC(=O)O)C)C(C)C)CCCCN)CCCCN)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC(C)C)CC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)O)CC1=CC=C(C=C1)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)CCCCN)CCC(=O)O)CO)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CCCCN)CC(=O)N)CC(=O)N)CCC(=O)N)CCCNC(=N)N)C(C)C See All
Molfile: Download

Related Target

Related Fibrosis Property

Trial Record 1

ClinicalTrial ID NCT00455767 Disease Pulmonary fibrosis
Phase Phase 2 Status Completed
First Received April 4, 2007 Last Verified June 24, 2008
Sponsor Debiopharm International SA

Related Link

PubChem: 56841753
ChEMBL: CHEMBL2108025