General Information of the Compound
| Compound ID |
CP0966510
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,70S,73S,76S,79S,82S,85S,88S,91S,94S,97S,100S,106S)-40-((1H-indol-3-yl)methyl)-4-((2S,3S)-1-((S)-1-((S)-1-((S)-1-amino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)-106-(2-amino-2-methylpropanamido)-64-(3-amino-3-oxopropyl)-19,31,55-tris(4-aminobutyl)-49,97-dibenzyl-10,46-di-sec-butyl-52,70-bis(2-carboxyethyl)-7,88-bis(carboxymethyl)-76-(4-hydroxybenzyl)-94,100-bis((R)-1-hydroxyethyl)-79,82,91-tris(hydroxymethyl)-13,37,73-triisobutyl-22,34,85-triisopropyl-16,43,58,61-tetramethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105-tetratriacontaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104-tetratriacontaazanonahectane-1,109-dioic acid
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| Structure |
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| Formula |
C193H304N46O59
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| Molecular Weight |
4212.818
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
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| InChI |
InChI=1S/C193H304N46O59/c1-31-99(18)152(187(293)210-107(26)162(268)219-132(81-113-84-200-116-53-41-40-52-115(113)116)174(280)221-128(77-95(10)11)176(282)234-150(97(14)15)185(291)216-117(54-42-45-71-194)163(269)202-85-139(247)201-86-141(249)232-149(96(12)13)184(290)217-118(55-43-46-72-195)166(272)208-106(25)161(267)218-127(76-94(8)9)177(283)238-154(101(20)33-3)189(295)227-133(82-147(259)260)175(281)215-124(65-70-146(257)258)170(276)236-153(100(19)32-2)188(294)225-125(74-92(4)5)171(277)209-103(22)158(264)205-102(21)157(198)263)237-178(284)130(78-110-48-36-34-37-49-110)222-169(275)123(64-69-145(255)256)214-168(274)119(56-44-47-73-196)212-160(266)105(24)206-159(265)104(23)207-167(273)122(61-66-138(197)246)211-140(248)87-203-164(270)120(62-67-143(251)252)213-172(278)126(75-93(6)7)220-173(279)129(80-112-57-59-114(245)60-58-112)223-181(287)135(89-240)228-183(289)137(91-242)229-186(292)151(98(16)17)235-180(286)134(83-148(261)262)224-182(288)136(90-241)230-191(297)156(109(28)244)239-179(285)131(79-111-50-38-35-39-51-111)226-190(296)155(108(27)243)233-142(250)88-204-165(271)121(63-68-144(253)254)231-192(298)193(29,30)199/h34-41,48-53,57-60,84,92-109,117-137,149-156,200,240-245H,31-33,42-47,54-56,61-83,85-91,194-196,199H2,1-30H3,(H2,197,246)(H2,198,263)(H,201,247)(H,202,269)(H,203,270)(H,204,271)(H,205,264)(H,206,265)(H,207,273)(H,208,272)(H,209,277)(H,210,293)(H,211,248)(H,212,266)(H,213,278)(H,214,274)(H,215,281)(H,216,291)(H,217,290)(H,218,267)(H,219,268)(H,220,279)(H,221,280)(H,222,275)(H,223,287)(H,224,288)(H,225,294)(H,226,296)(H,227,295)(H,228,289)(H,229,292)(H,230,297)(H,231,298)(H,232,249)(H,233,250)(H,234,282)(H,235,286)(H,236,276)(H,237,284)(H,238,283)(H,239,285)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)/t99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,149-,150-,151-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
AOGQPGDYNKHCHT-COSSTIFPSA-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