General Information of the Compound
| Compound ID |
CP0958602
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| Compound Name |
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,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-7-sec-butyl-25,28,31,40-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-46-isopropyl-13,34-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](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)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](CS)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@@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/C189H283N47O62S2/c1-17-93(7)148(179(289)210-111(38-24-27-65-190)157(267)198-83-138(247)205-119(40-26-29-67-192)185(295)233-68-30-41-132(233)177(287)222-129(87-239)173(283)221-128(86-238)159(269)200-82-137(246)202-97(11)184(294)235-70-32-43-134(235)187(297)236-71-33-44-135(236)186(296)234-69-31-42-133(234)176(286)220-127(85-237)153(195)263)228-169(279)120(72-91(3)4)213-167(277)124(76-104-80-197-110-37-23-22-36-108(104)110)216-165(275)117(57-63-144(257)258)211-180(290)149(94(8)18-2)229-170(280)122(73-101-34-20-19-21-35-101)215-175(285)131(89-300)223-161(271)112(39-25-28-66-191)206-155(265)96(10)203-154(264)95(9)204-160(270)114(54-60-141(251)252)207-162(272)115(55-61-142(253)254)208-163(273)116(56-62-143(255)256)209-174(284)130(88-299)224-166(276)121(74-102-45-49-106(243)50-46-102)214-164(274)118(58-64-145(259)260)212-182(292)152(100(14)242)231-178(288)147(92(5)6)227-172(282)126(79-146(261)262)217-168(278)125(78-136(194)245)219-183(293)151(99(13)241)230-171(281)123(75-103-47-51-107(244)52-48-103)218-181(291)150(98(12)240)226-139(248)84-199-158(268)113(53-59-140(249)250)225-188(298)189(15,16)232-156(266)109(193)77-105-81-196-90-201-105/h19-23,34-37,45-52,80-81,90-100,109,111-135,147-152,197,237-244,299-300H,17-18,24-33,38-44,53-79,82-89,190-193H2,1-16H3,(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,207,272)(H,208,273)(H,209,284)(H,210,289)(H,211,290)(H,212,292)(H,213,277)(H,214,274)(H,215,285)(H,216,275)(H,217,278)(H,218,291)(H,219,293)(H,220,286)(H,221,283)(H,222,287)(H,223,271)(H,224,276)(H,225,298)(H,226,248)(H,227,282)(H,228,279)(H,229,280)(H,230,281)(H,231,288)(H,232,266)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)/t93-,94-,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-,147-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
WEPFBNXUKLRKTP-IISPIPJLSA-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