General Information of the Compound
| Compound ID |
CP0915831
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| Compound Name |
(4S,7S,10S,13R,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11R,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)-8-sec-butyl-1-(1H-indol-3-yl)-5-isobutyl-11-(mercaptomethyl)-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)-34-isobutyl-46-isopropyl-13-(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 |
C189H282N46O62S2
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| Molecular Weight |
4254.729
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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](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](CS)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/C189H282N46O62S2/c1-19-93(9)148(179(288)209-116(56-62-144(256)257)165(274)215-124(75-104-79-196-110-37-25-24-36-108(104)110)168(277)212-120(71-91(5)6)170(279)227-149(94(10)20-2)180(289)223-130(87-298)159(268)199-82-138(246)204-118(39-27-29-65-191)185(294)232-66-30-40-132(232)177(286)221-129(86-238)174(283)220-128(85-237)158(267)198-81-137(245)201-97(13)184(293)234-68-32-42-134(234)187(296)235-69-33-43-135(235)186(295)233-67-31-41-133(233)176(285)219-127(84-236)153(194)262)228-171(280)122(72-101-34-22-21-23-35-101)214-175(284)131(88-299)222-161(270)111(38-26-28-64-190)205-155(264)96(12)202-154(263)95(11)203-160(269)113(53-59-141(250)251)206-162(271)114(54-60-142(252)253)207-163(272)115(55-61-143(254)255)208-166(275)119(70-90(3)4)211-167(276)121(73-102-44-48-106(242)49-45-102)213-164(273)117(57-63-145(258)259)210-182(291)152(100(16)241)230-178(287)147(92(7)8)226-173(282)126(78-146(260)261)216-169(278)125(77-136(193)244)218-183(292)151(99(15)240)229-172(281)123(74-103-46-50-107(243)51-47-103)217-181(290)150(98(14)239)225-139(247)83-197-157(266)112(52-58-140(248)249)224-188(297)189(17,18)231-156(265)109(192)76-105-80-195-89-200-105/h21-25,34-37,44-51,79-80,89-100,109,111-135,147-152,196,236-243,298-299H,19-20,26-33,38-43,52-78,81-88,190-192H2,1-18H3,(H2,193,244)(H2,194,262)(H,195,200)(H,197,266)(H,198,267)(H,199,268)(H,201,245)(H,202,263)(H,203,269)(H,204,246)(H,205,264)(H,206,271)(H,207,272)(H,208,275)(H,209,288)(H,210,291)(H,211,276)(H,212,277)(H,213,273)(H,214,284)(H,215,274)(H,216,278)(H,217,290)(H,218,292)(H,219,285)(H,220,283)(H,221,286)(H,222,270)(H,223,289)(H,224,297)(H,225,247)(H,226,282)(H,227,279)(H,228,280)(H,229,281)(H,230,287)(H,231,265)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)/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 |
DRIDSVGIMZVWPU-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