General Information of the Compound
| Compound ID |
CP0944351
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51R,54S,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-54-(2,3-dihydro-1H-inden-1-ylmethyl)-42-(1H-imidazol-4-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[[3-[[(2R)-1-[[(1R,2S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]butanoylamino]propanoyl-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C177H270ClN45O48S5
|
||||||||||||||||||
| Molecular Weight |
3992.162
|
||||||||||||||||||
| Canonical SMILES |
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSCCCC(=O)NCCC(=O)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC1CCc3ccccc31)C(=O)NC(CCCCNC(=N)N)C(=O)N[C@H](C(N)=O)CSCCC4=O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C177H270ClN45O48S5/c1-97(2)66-112-158(250)199-118(73-108-79-185-93-189-108)169(261)221-58-34-44-124(221)167(259)198-117(76-150(244)245)161(253)194-115(72-107-49-48-106-39-28-29-40-109(106)107)160(252)192-110(41-30-31-55-187-173(181)182)157(249)201-120(154(180)246)90-272-62-51-136(229)218-94-219-96-220(95-218)138(231)53-64-274-92-122(171(263)223-60-36-45-125(223)166(258)197-114(68-99(5)6)163(255)204-152(100(7)8)168(260)200-119(74-131(179)224)170(262)222-59-35-43-123(222)165(257)196-113(67-98(3)4)159(251)202-121(164(256)193-112)91-273-63-52-137(219)230)203-162(254)116(75-149(242)243)195-156(248)111(42-33-56-188-174(183)184)191-155(247)103(11)190-133(226)80-207(15)142(235)83-210(18)143(236)84-208(16)140(233)81-206(14)82-141(234)209(17)85-144(237)211(19)86-145(238)212(20)87-146(239)213(21)88-147(240)214(22)89-148(241)217(25)134(227)50-57-186-132(225)47-37-61-275-276-65-54-135(228)215(23)104(12)172(264)270-130-77-139(232)216(24)126-70-105(71-127(267-26)151(126)178)69-101(9)38-32-46-129(268-27)177(266)78-128(269-175(265)205-177)102(10)153-176(130,13)271-153/h28-29,32,38-40,46,70-71,79,93,97-100,102-104,107,110-125,128-130,152-153,266H,30-31,33-37,41-45,47-69,72-78,80-92,94-96H2,1-27H3,(H2,179,224)(H2,180,246)(H,185,189)(H,186,225)(H,190,226)(H,191,247)(H,192,252)(H,193,256)(H,194,253)(H,195,248)(H,196,257)(H,197,258)(H,198,259)(H,199,250)(H,200,260)(H,201,249)(H,202,251)(H,203,254)(H,204,255)(H,205,265)(H,242,243)(H,244,245)(H4,181,182,187)(H4,183,184,188)/b46-32+,101-38+/t102-,103-,104+,107?,110?,111-,112-,113-,114-,115-,116-,117+,118-,119-,120-,121-,122-,123-,124-,125-,128+,129-,130+,152-,153+,176+,177+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CNODADSJUWXPDZ-AHXNYXSWSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound