General Information of the Compound
| Compound ID |
CP0967347
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| Compound Name |
(4S,7S,10R,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,14R,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-14-(mercaptomethyl)-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-10-(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C189H289N47O64S2
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| Molecular Weight |
4307.79
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CS)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(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)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)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C189H289N47O64S2/c1-19-92(9)147(179(291)209-110(36-24-27-65-191)160(272)223-129(86-301)174(286)212-118(37-25-28-66-192)185(297)233-67-29-38-131(233)177(289)222-128(85-239)173(285)221-127(84-238)157(269)199-81-136(246)201-96(13)184(296)235-69-31-40-133(235)187(299)236-70-32-41-134(236)186(298)234-68-30-39-132(234)176(288)220-126(83-237)152(195)264)228-170(282)120(72-90(5)6)214-168(280)123(75-102-79-197-108-34-22-21-33-106(102)108)216-164(276)116(55-62-143(258)259)210-180(292)148(93(10)20-2)229-175(287)130(87-302)224-165(277)115(54-61-142(256)257)206-159(271)109(35-23-26-64-190)204-154(266)95(12)202-153(265)94(11)203-158(270)112(51-58-139(250)251)205-161(273)113(52-59-140(252)253)207-162(274)114(53-60-141(254)255)208-166(278)119(71-89(3)4)213-167(279)121(73-100-42-46-104(243)47-43-100)215-163(275)117(56-63-144(260)261)211-182(294)151(99(16)242)231-178(290)146(91(7)8)227-172(284)125(78-145(262)263)217-169(281)124(77-135(194)245)219-183(295)150(98(15)241)230-171(283)122(74-101-44-48-105(244)49-45-101)218-181(293)149(97(14)240)226-137(247)82-198-156(268)111(50-57-138(248)249)225-188(300)189(17,18)232-155(267)107(193)76-103-80-196-88-200-103/h21-22,33-34,42-49,79-80,88-99,107,109-134,146-151,197,237-244,301-302H,19-20,23-32,35-41,50-78,81-87,190-193H2,1-18H3,(H2,194,245)(H2,195,264)(H,196,200)(H,198,268)(H,199,269)(H,201,246)(H,202,265)(H,203,270)(H,204,266)(H,205,273)(H,206,271)(H,207,274)(H,208,278)(H,209,291)(H,210,292)(H,211,294)(H,212,286)(H,213,279)(H,214,280)(H,215,275)(H,216,276)(H,217,281)(H,218,293)(H,219,295)(H,220,288)(H,221,285)(H,222,289)(H,223,272)(H,224,277)(H,225,300)(H,226,247)(H,227,284)(H,228,282)(H,229,287)(H,230,283)(H,231,290)(H,232,267)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)/t92-,93-,94-,95-,96-,97+,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,146-,147-,148-,149-,150-,151-/m0/s1
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| InChIKey |
KCVCUJYROPCOIS-FEKUQCGBSA-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