General Information of the Compound
| Compound ID |
CP0870975
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| Compound Name |
(4S,7R,10S,13S,16S,19S,22S,25S,28R,31S,34S,37S,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)-16-(4-aminobutyl)-10-benzyl-13,25,31,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-7,28-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 |
C189H283N47O62S2
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| Molecular Weight |
4269.744
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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](CS)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(=O)O)NC(=O)[C@H](CS)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](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/C189H283N47O62S2/c1-17-94(8)149(180(290)211-111(37-23-26-64-190)157(267)198-83-139(247)205-119(39-25-28-66-192)185(295)233-67-29-40-133(233)178(288)223-130(87-239)174(284)222-129(86-238)159(269)200-82-138(246)202-97(11)184(294)235-69-31-42-135(235)187(297)236-70-32-43-136(236)186(296)234-68-30-41-134(234)177(287)221-128(85-237)153(195)263)229-171(281)121(72-92(4)5)214-169(279)125(76-104-80-197-110-36-22-21-35-108(104)110)217-163(273)116(55-61-144(255)256)210-176(286)132(89-300)225-168(278)122(73-101-33-19-18-20-34-101)215-162(272)115(54-60-143(253)254)207-161(271)112(38-24-27-65-191)206-155(265)96(10)203-154(264)95(9)204-160(270)114(53-59-142(251)252)209-175(285)131(88-299)224-165(275)117(56-62-145(257)258)208-166(276)120(71-91(2)3)213-167(277)123(74-102-44-48-106(243)49-45-102)216-164(274)118(57-63-146(259)260)212-182(292)152(100(14)242)231-179(289)148(93(6)7)228-173(283)127(79-147(261)262)218-170(280)126(78-137(194)245)220-183(293)151(99(13)241)230-172(282)124(75-103-46-50-107(244)51-47-103)219-181(291)150(98(12)240)227-140(248)84-199-158(268)113(52-58-141(249)250)226-188(298)189(15,16)232-156(266)109(193)77-105-81-196-90-201-105/h18-22,33-36,44-51,80-81,90-100,109,111-136,148-152,197,237-244,299-300H,17,23-32,37-43,52-79,82-89,190-193H2,1-16H3,(H2,194,245)(H2,195,263)(H,196,201)(H,198,267)(H,199,268)(H,200,269)(H,202,246)(H,203,264)(H,204,270)(H,205,247)(H,206,265)(H,207,271)(H,208,276)(H,209,285)(H,210,286)(H,211,290)(H,212,292)(H,213,277)(H,214,279)(H,215,272)(H,216,274)(H,217,273)(H,218,280)(H,219,291)(H,220,293)(H,221,287)(H,222,284)(H,223,288)(H,224,275)(H,225,278)(H,226,298)(H,227,248)(H,228,283)(H,229,281)(H,230,282)(H,231,289)(H,232,266)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)/t94-,95-,96-,97-,98+,99+,100+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
PGWVDFGSCLBSGT-VZEVERLJSA-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