General Information of the Compound
| Compound ID |
CP0966858
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-((2S,5S,8R,11S,14S,17S,20S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-26-((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)-20-(4-aminobutyl)-5,17-di-sec-butyl-14-isobutyl-8-(mercaptomethyl)-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-43-(2-amino-2-oxoethyl)-58-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-7-(4-aminobutyl)-19,22,31-tris(2-carboxyethyl)-40-(carboxymethyl)-28,49-bis(4-hydroxybenzyl)-34,46,52-tris((R)-1-hydroxyethyl)-25-isobutyl-37-isopropyl-16-(mercaptomethyl)-10,13-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontane-1,61-dioic acid
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| Formula |
C190H287N47O60S2
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| Molecular Weight |
4253.789
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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](CS)NC(=O)[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](CS)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@@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/C190H287N47O60S2/c1-19-95(9)149(180(288)211-113(40-26-29-65-191)158(266)199-84-140(248)206-120(42-28-31-67-193)186(294)234-68-32-43-134(234)178(286)223-131(88-240)174(282)222-130(87-239)160(268)201-83-139(247)203-99(13)185(293)236-70-34-45-136(236)188(296)237-71-35-46-137(237)187(295)235-69-33-44-135(235)177(285)221-129(86-238)154(196)262)229-170(278)122(73-93(5)6)214-168(276)126(77-106-81-198-112-39-25-24-38-110(106)112)217-176(284)133(90-299)225-181(289)150(96(10)20-2)230-171(279)124(74-103-36-22-21-23-37-103)216-163(271)117(57-62-144(254)255)208-161(269)114(41-27-30-66-192)207-156(264)98(12)204-155(263)97(11)205-175(283)132(89-298)224-165(273)118(58-63-145(256)257)209-162(270)116(56-61-143(252)253)210-166(274)121(72-92(3)4)213-167(275)123(75-104-47-51-108(244)52-48-104)215-164(272)119(59-64-146(258)259)212-183(291)153(102(16)243)232-179(287)148(94(7)8)228-173(281)128(80-147(260)261)218-169(277)127(79-138(195)246)220-184(292)152(101(15)242)231-172(280)125(76-105-49-53-109(245)54-50-105)219-182(290)151(100(14)241)227-141(249)85-200-159(267)115(55-60-142(250)251)226-189(297)190(17,18)233-157(265)111(194)78-107-82-197-91-202-107/h21-25,36-39,47-54,81-82,91-102,111,113-137,148-153,198,238-245,298-299H,19-20,26-35,40-46,55-80,83-90,191-194H2,1-18H3,(H2,195,246)(H2,196,262)(H,197,202)(H,199,266)(H,200,267)(H,201,268)(H,203,247)(H,204,263)(H,205,283)(H,206,248)(H,207,264)(H,208,269)(H,209,270)(H,210,274)(H,211,288)(H,212,291)(H,213,275)(H,214,276)(H,215,272)(H,216,271)(H,217,284)(H,218,277)(H,219,290)(H,220,292)(H,221,285)(H,222,282)(H,223,286)(H,224,273)(H,225,289)(H,226,297)(H,227,249)(H,228,281)(H,229,278)(H,230,279)(H,231,280)(H,232,287)(H,233,265)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)/t95-,96-,97-,98-,99-,100+,101+,102+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,148-,149-,150-,151-,152-,153-/m0/s1
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| InChIKey |
NXPRYGHDLUCKIY-RXVGRZFWSA-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