General Information of the Compound
| Compound ID |
CP0958603
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-4-((2R,8S,11S,14S,17S)-1-((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)pyrrolidin-1-yl)-8-(4-aminobutyl)-11-sec-butyl-18-(1H-indol-3-yl)-14-isobutyl-2-(mercaptomethyl)-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-ylcarbamoyl)-16-(4-aminobutyl)-10-benzyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-7-(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
Show/Hide
|
||||||||||||||||||
| Formula |
C188H278N46O64S2
|
||||||||||||||||||
| Molecular Weight |
4270.684
|
||||||||||||||||||
| 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](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(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C188H278N46O64S2/c1-17-92(8)148(179(290)210-109(35-23-25-63-189)156(267)196-81-137(245)203-130(87-300)184(295)231-65-27-37-131(231)177(288)222-128(85-237)174(285)221-127(84-236)158(269)198-80-136(244)200-95(11)183(294)233-67-29-39-133(233)186(297)234-68-30-40-134(234)185(296)232-66-28-38-132(232)176(287)220-126(83-235)152(193)263)227-171(282)119(70-90(4)5)213-169(280)123(74-102-78-195-108-34-22-21-33-106(102)108)216-164(275)116(54-61-144(257)258)209-175(286)129(86-299)223-168(279)120(71-99-31-19-18-20-32-99)214-163(274)115(53-60-143(255)256)206-160(271)110(36-24-26-64-190)204-154(265)94(10)201-153(264)93(9)202-159(270)112(50-57-140(249)250)205-161(272)113(51-58-141(251)252)207-162(273)114(52-59-142(253)254)208-166(277)118(69-89(2)3)212-167(278)121(72-100-41-45-104(241)46-42-100)215-165(276)117(55-62-145(259)260)211-181(292)151(98(14)240)229-178(289)147(91(6)7)226-173(284)125(77-146(261)262)217-170(281)124(76-135(192)243)219-182(293)150(97(13)239)228-172(283)122(73-101-43-47-105(242)48-44-101)218-180(291)149(96(12)238)225-138(246)82-197-157(268)111(49-56-139(247)248)224-187(298)188(15,16)230-155(266)107(191)75-103-79-194-88-199-103/h18-22,31-34,41-48,78-79,88-98,107,109-134,147-151,195,235-242,299-300H,17,23-30,35-40,49-77,80-87,189-191H2,1-16H3,(H2,192,243)(H2,193,263)(H,194,199)(H,196,267)(H,197,268)(H,198,269)(H,200,244)(H,201,264)(H,202,270)(H,203,245)(H,204,265)(H,205,272)(H,206,271)(H,207,273)(H,208,277)(H,209,286)(H,210,290)(H,211,292)(H,212,278)(H,213,280)(H,214,274)(H,215,276)(H,216,275)(H,217,281)(H,218,291)(H,219,293)(H,220,287)(H,221,285)(H,222,288)(H,223,279)(H,224,298)(H,225,246)(H,226,284)(H,227,282)(H,228,283)(H,229,289)(H,230,266)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)/t92-,93-,94-,95-,96+,97+,98+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DSHNTQKJXOYBSM-IULJXMRLSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound