General Information of the Compound
| Compound ID |
CP0968877
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-35-((2S,5S,8S,11S,14S,17S,20S,26S,27R)-14-((1H-indol-3-yl)methyl)-11-(3-amino-3-oxopropyl)-22-(2-aminoethylsulfonyl)-5-benzyl-26-carbamoyl-1-carboxy-27-hydroxy-17,20-diisobutyl-8-isopropyl-3,6,9,12,15,18,24-heptaoxo-4,7,10,13,16,19,22,25-octaazaoctacosan-2-ylcarbamoyl)-2-((2S,5S,8S,11S,17S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2-(hydroxymethyl)-24-(1H-imidazol-5-yl)-20,20-dimethyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-11-(4-aminobutyl)-20-(carboxymethyl)-26,29-bis(3-guanidinopropyl)-5,14-bis(4-hydroxybenzyl)-8,23-bis(hydroxymethyl)-17-isobutyl-32-methyl-3,6,9,12,15,18,21,24,27,30,33,41,50,59,64-pentadecaoxo-43,46,52,55-tetraoxa-4,7,10,13,16,19,22,25,28,31,34,40,49,58,63-pentadecaazaoctacontane-1,62,80-tricarboxylic acid
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| Structure |
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| Formula |
C191H299N47O58S
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| Molecular Weight |
4213.831
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| Canonical SMILES |
CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C191H299N47O58S/c1-106(2)83-120(98-238(297(291,292)82-70-193)99-151(252)234-159(111(10)242)162(197)263)212-171(272)133(84-107(3)4)219-175(276)139(90-118-95-208-125-48-36-35-47-123(118)125)224-170(271)131(64-67-147(196)248)218-184(285)158(109(7)8)235-179(280)137(86-114-43-29-27-30-44-114)223-176(277)140(92-155(257)258)225-168(269)126(50-38-40-71-203-152(253)103-295-80-79-294-77-75-205-153(254)104-296-81-78-293-76-74-204-148(249)68-65-132(187(288)289)213-149(250)53-33-25-23-21-19-17-15-16-18-20-22-24-26-34-54-154(255)256)214-163(264)110(9)211-166(267)128(51-41-72-206-189(198)199)215-167(268)129(52-42-73-207-190(200)201)217-182(283)144(101-240)230-178(279)142(94-157(261)262)226-172(273)134(85-108(5)6)220-173(274)135(88-116-55-59-121(245)60-56-116)221-169(270)127(49-37-39-69-192)216-181(282)143(100-239)229-174(275)136(89-117-57-61-122(246)62-58-117)222-177(278)141(93-156(259)260)227-183(284)145(102-241)231-186(287)161(113(12)244)236-180(281)138(87-115-45-31-28-32-46-115)228-185(286)160(112(11)243)233-150(251)97-209-165(266)130(63-66-146(195)247)232-188(290)191(13,14)237-164(265)124(194)91-119-96-202-105-210-119/h27-32,35-36,43-48,55-62,95-96,105-113,120,124,126-145,158-161,208,239-246H,15-26,33-34,37-42,49-54,63-94,97-104,192-194H2,1-14H3,(H2,195,247)(H2,196,248)(H2,197,263)(H,202,210)(H,203,253)(H,204,249)(H,205,254)(H,209,266)(H,211,267)(H,212,272)(H,213,250)(H,214,264)(H,215,268)(H,216,282)(H,217,283)(H,218,285)(H,219,276)(H,220,274)(H,221,270)(H,222,278)(H,223,277)(H,224,271)(H,225,269)(H,226,273)(H,227,284)(H,228,286)(H,229,275)(H,230,279)(H,231,287)(H,232,290)(H,233,251)(H,234,252)(H,235,280)(H,236,281)(H,237,265)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,288,289)(H4,198,199,206)(H4,200,201,207)/t110-,111+,112+,113+,120-,124-,126-,127-,128-,129-,130-,131-,132?,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,158-,159-,160-,161-/m0/s1
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| InChIKey |
COHUKVQYGADHSI-VSYWINOHSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound