General Information of the Compound
| Compound ID |
CP0959810
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37S,40S,43R,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-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-55,61-bis((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-22,43-bis(mercaptomethyl)-19-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 |
C193H289N47O63S2
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| Molecular Weight |
4339.835
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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](C)NC(=O)[C@H](CS)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](CCC(=O)O)NC(=O)[C@H](CS)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)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/C193H289N47O63S2/c1-17-97(9)153(184(295)215-113(38-24-27-67-194)160(271)202-86-142(250)208-122(40-26-29-69-196)189(300)237-70-30-41-136(237)182(293)227-133(90-243)178(289)226-132(89-242)162(273)204-85-141(249)206-100(12)188(299)239-72-32-43-138(239)191(302)240-73-33-44-139(240)190(301)238-71-31-42-137(238)181(292)225-131(88-241)157(199)268)233-174(285)124(75-95(5)6)218-172(283)128(79-106-83-201-112-37-23-22-36-110(106)112)221-168(279)121(59-66-150(264)265)216-185(296)154(98(10)18-2)234-175(286)126(76-103-34-20-19-21-35-103)220-166(277)118(56-63-147(258)259)210-163(274)114(39-25-28-68-195)209-158(269)99(11)207-179(290)134(91-304)228-169(280)120(58-65-149(262)263)212-164(275)116(54-61-145(254)255)211-165(276)117(55-62-146(256)257)213-170(281)123(74-94(3)4)217-171(282)125(77-104-45-49-108(246)50-46-104)219-167(278)119(57-64-148(260)261)214-180(291)135(92-305)229-183(294)152(96(7)8)232-177(288)130(82-151(266)267)222-173(284)129(81-140(198)248)224-187(298)156(102(14)245)235-176(287)127(78-105-47-51-109(247)52-48-105)223-186(297)155(101(13)244)231-143(251)87-203-161(272)115(53-60-144(252)253)230-192(303)193(15,16)236-159(270)111(197)80-107-84-200-93-205-107/h19-23,34-37,45-52,83-84,93-102,111,113-139,152-156,201,241-247,304-305H,17-18,24-33,38-44,53-82,85-92,194-197H2,1-16H3,(H2,198,248)(H2,199,268)(H,200,205)(H,202,271)(H,203,272)(H,204,273)(H,206,249)(H,207,290)(H,208,250)(H,209,269)(H,210,274)(H,211,276)(H,212,275)(H,213,281)(H,214,291)(H,215,295)(H,216,296)(H,217,282)(H,218,283)(H,219,278)(H,220,277)(H,221,279)(H,222,284)(H,223,297)(H,224,298)(H,225,292)(H,226,289)(H,227,293)(H,228,280)(H,229,294)(H,230,303)(H,231,251)(H,232,288)(H,233,285)(H,234,286)(H,235,287)(H,236,270)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)/t97-,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-,139-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
DCENBBZFNOBTNH-NNZLFGJRSA-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