General Information of the Compound
| Compound ID |
CP0899187
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| Compound Name |
(4S,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,37S,40R,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-13,25,28,31-tetrakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-19,40-bis(mercaptomethyl)-22-methyl-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 |
C192H289N47O62S2
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| Molecular Weight |
4311.825
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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](CCCCN)NC(=O)[C@H](CS)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](CS)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/C192H289N47O62S2/c1-18-96(9)151(182(292)213-113(39-25-28-66-193)159(269)201-85-141(250)207-121(41-27-30-68-195)188(298)236-69-31-42-135(236)180(290)225-132(89-242)176(286)224-131(88-241)161(271)203-84-140(249)205-99(12)187(297)238-71-33-44-137(238)190(300)239-72-34-45-138(239)189(299)237-70-32-43-136(237)179(289)223-130(87-240)156(198)266)231-172(282)123(74-94(5)6)216-170(280)127(78-106-82-200-112-38-24-23-37-110(106)112)219-167(277)120(59-65-148(262)263)214-183(293)152(97(10)19-2)232-173(283)125(75-103-35-21-20-22-36-103)217-166(276)119(58-64-147(260)261)210-163(273)114(40-26-29-67-194)208-177(287)133(90-302)226-157(267)98(11)206-162(272)116(55-61-144(254)255)209-164(274)117(56-62-145(256)257)211-165(275)118(57-63-146(258)259)212-168(278)122(73-93(3)4)215-169(279)124(76-104-46-50-108(246)51-47-104)218-178(288)134(91-303)227-186(296)155(102(15)245)234-181(291)150(95(7)8)230-175(285)129(81-149(264)265)220-171(281)128(80-139(197)248)222-185(295)154(101(14)244)233-174(284)126(77-105-48-52-109(247)53-49-105)221-184(294)153(100(13)243)229-142(251)86-202-160(270)115(54-60-143(252)253)228-191(301)192(16,17)235-158(268)111(196)79-107-83-199-92-204-107/h20-24,35-38,46-53,82-83,92-102,111,113-138,150-155,200,240-247,302-303H,18-19,25-34,39-45,54-81,84-91,193-196H2,1-17H3,(H2,197,248)(H2,198,266)(H,199,204)(H,201,269)(H,202,270)(H,203,271)(H,205,249)(H,206,272)(H,207,250)(H,208,287)(H,209,274)(H,210,273)(H,211,275)(H,212,278)(H,213,292)(H,214,293)(H,215,279)(H,216,280)(H,217,276)(H,218,288)(H,219,277)(H,220,281)(H,221,294)(H,222,295)(H,223,289)(H,224,286)(H,225,290)(H,226,267)(H,227,296)(H,228,301)(H,229,251)(H,230,285)(H,231,282)(H,232,283)(H,233,284)(H,234,291)(H,235,268)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)/t96-,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-,138-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
CAKADZXNHKYZGL-MQTDOAGBSA-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