Details of the Drug

General Information of Drug (ID: DMBFZET)

Drug Name
DX-890
Indication
Disease Entry ICD 11 Status REF
Acute lung injury NB32.3 Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 6231
Logarithm of the Partition Coefficient (xlogp) -18.2
Rotatable Bond Count (rotbonds) 160
Hydrogen Bond Donor Count (hbonddonor) 79
Hydrogen Bond Acceptor Count (hbondacc) 89
Chemical Identifiers
Formula
C282H412N74O75S6
IUPAC Name
(2S)-1-[(2S)-2-[[2-[[(1R,2aS,4S,8aS,11aS,13S,14aS,16S,17aR,19S,20aS,22S,26aS,28S,29aS,31S,32aS,34R,35aS,38aS,39R,41aS,42S,44aS,45S,47aS,48S,50aS,51R,54S,56aS,57S,59aS,60S,62aS,63S,65aS,66S,69S,72S,75S,81S,87S,90R,99S)-20a,26a,57,72-tetrakis(4-aminobutyl)-34-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-31,75,81-tris(2-amino-2-oxoethyl)-87-(3-amino-3-oxopropyl)-8a,38a,56a,59a,69-pentabenzyl-19,65a-bis[(2S)-butan-2-yl]-13,47a,48-tris(3-carbamimidamidopropyl)-45,54,60-tris(2-carboxyethyl)-35a-(carboxymethyl)-63-(hydroxymethyl)-42,66,99-tris[(4-hydroxyphenyl)methyl]-44a-(1H-indol-3-ylmethyl)-32a,41a,62a-trimethyl-11a,28-bis(2-methylpropyl)-1a,3,7a,9,10a,12,13a,15,16a,18,19a,21,22a,25a,27,28a,30,31a,33,34a,37a,40a,41,43a,44,46a,47,49a,50,53,55a,56,58a,59,61a,62,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-14a,16,29a-tri(propan-2-yl)-36,37,69a,70a,73a,74a-hexathia-a,2,6a,8,9a,11,12a,14,15a,17,18a,20,21a,24a,26,27a,29,30a,32,33a,36a,39a,40,42a,43,45a,46,48a,49,52,54a,55,57a,58,60a,61,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-pentacontazaheptacyclo[88.77.4.451,117.04,8.022,26.0102,106.0150,154]pentaheptacontahectane-39-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
Canonical SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=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](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](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@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(C)C)CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=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
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
InChIKey
CARVNSROHCBVAO-BUGJESOBSA-N
Cross-matching ID
PubChem CID
56841753
CAS Number
506433-25-6
TTD ID
D0M0PY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute lung injury
ICD Disease Classification NB32.3
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00455767) Safety and Efficacy Study of Depelestat in Acute Respiratory Distress Syndrome (ARDS) Patients. U.S. National Institutes of Health.
2 Emerging therapies for treatment of acute lung injury and acute respiratory distress syndrome. Expert Opin Emerg Drugs. 2007 Sep;12(3):461-77.