General Information of the Compound
| Compound ID |
CP0968440
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,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-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)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-58-(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-16,37-bis(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 |
C185H280N46O63S2
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| Molecular Weight |
4220.668
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)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](CS)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@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=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
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| InChI |
InChI=1S/C185H280N46O63S2/c1-19-90(9)144(175(285)205-106(38-26-28-62-186)153(263)193-79-133(241)200-114(39-27-29-63-187)181(291)228-64-30-40-127(228)173(283)217-124(83-234)169(279)216-123(82-233)155(265)195-78-132(240)197-94(13)180(290)230-66-32-42-129(230)183(293)231-67-33-43-130(231)182(292)229-65-31-41-128(229)172(282)215-122(81-232)149(190)259)223-165(275)116(69-88(5)6)208-163(273)119(72-100-76-192-105-37-25-24-36-103(100)105)211-160(270)112(53-60-140(253)254)206-176(286)145(91(10)20-2)224-166(276)117(70-98-34-22-21-23-35-98)210-159(269)111(52-59-139(251)252)204-170(280)125(84-295)218-151(261)93(12)198-150(260)92(11)199-156(266)108(49-56-136(245)246)201-157(267)109(50-57-137(247)248)202-158(268)110(51-58-138(249)250)203-162(272)115(68-87(3)4)209-171(281)126(85-296)219-161(271)113(54-61-141(255)256)207-178(288)148(97(16)237)226-174(284)143(89(7)8)222-168(278)121(75-142(257)258)212-164(274)120(74-131(189)239)214-179(289)147(96(15)236)225-167(277)118(71-99-44-46-102(238)47-45-99)213-177(287)146(95(14)235)221-134(242)80-194-154(264)107(48-55-135(243)244)220-184(294)185(17,18)227-152(262)104(188)73-101-77-191-86-196-101/h21-25,34-37,44-47,76-77,86-97,104,106-130,143-148,192,232-238,295-296H,19-20,26-33,38-43,48-75,78-85,186-188H2,1-18H3,(H2,189,239)(H2,190,259)(H,191,196)(H,193,263)(H,194,264)(H,195,265)(H,197,240)(H,198,260)(H,199,266)(H,200,241)(H,201,267)(H,202,268)(H,203,272)(H,204,280)(H,205,285)(H,206,286)(H,207,288)(H,208,273)(H,209,281)(H,210,269)(H,211,270)(H,212,274)(H,213,287)(H,214,289)(H,215,282)(H,216,279)(H,217,283)(H,218,261)(H,219,271)(H,220,294)(H,221,242)(H,222,278)(H,223,275)(H,224,276)(H,225,277)(H,226,284)(H,227,262)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)/t90-,91-,92-,93-,94-,95+,96+,97+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-,146-,147-,148-/m0/s1
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| InChIKey |
KKXHZHXNGKZLSQ-QLVBAEIESA-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