General Information of the Compound
| Compound ID |
CP0958705
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| Compound Name |
2,2'-((4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,37S,40S,43R,48R,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84R)-43-amino-84-((6S,9S,12S,15S)-1-amino-6-((S)-1-carboxy-2-(1H-indol-3-yl)ethylcarbamoyl)-9,12-bis(hydroxymethyl)-1-imino-8,11,14-trioxo-2,7,10,13-tetraazahexadecan-15-ylcarbamoyl)-63,75,81-tri-sec-butyl-4-carboxy-57-(2-carboxyethyl)-48-((2S,5S,8S,11S,14S,17S)-17,21-diamino-14-(2-carboxyethyl)-5-(3-guanidinopropyl)-11-(hydroxymethyl)-2-isobutyl-8-isopropyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosanamido)-66-(3-guanidinopropyl)-60,78-bis(4-hydroxybenzyl)-22,40,69-tris((R)-1-hydroxyethyl)-13,28-bis(hydroxymethyl)-7,16,54-triisobutyl-72-isopropyl-10,31-dimethyl-25-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,49,52,55,58,61,64,67,70,73,76,79,82-pentacosaoxo-1,2,45,46-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,50,53,56,59,62,65,68,71,74,77,80,83-pentacosaazacyclopentaoctacontane-19,37-diyl)diacetic acid
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| Formula |
C180H291N49O58S5
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| Molecular Weight |
4229.928
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
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| InChI |
InChI=1S/C180H291N49O58S5/c1-26-87(16)136-170(278)205-107(41-35-58-192-180(188)189)153(261)229-141(95(24)237)175(283)223-135(86(14)15)169(277)226-138(89(18)28-3)171(279)210-116(65-97-44-48-100(239)49-45-97)161(269)225-137(88(17)27-2)172(280)220-126(167(275)198-92(21)144(252)215-122(74-232)165(273)218-123(75-233)164(272)201-105(39-33-56-190-178(184)185)150(258)213-119(176(284)285)66-98-69-193-104-38-30-29-36-101(98)104)79-291-292-80-127(177(286)287)221-158(266)112(61-82(6)7)206-143(251)91(20)197-162(270)120(72-230)217-156(264)113(62-83(8)9)208-159(267)118(68-133(248)249)212-174(282)140(94(23)236)228-154(262)110(54-59-288-25)203-163(271)121(73-231)214-142(250)90(19)196-128(240)70-194-147(255)117(67-132(246)247)211-173(281)139(93(22)235)227-146(254)103(183)77-289-290-78-125(148(256)195-71-129(241)199-111(60-81(4)5)155(263)202-109(51-53-131(244)245)151(259)209-115(160(268)224-136)64-96-42-46-99(238)47-43-96)219-157(265)114(63-84(10)11)207-149(257)106(40-34-57-191-179(186)187)204-168(276)134(85(12)13)222-166(274)124(76-234)216-152(260)108(50-52-130(242)243)200-145(253)102(182)37-31-32-55-181/h29-30,36,38,42-49,69,81-95,102-103,105-127,134-141,193,230-239H,26-28,31-35,37,39-41,50-68,70-80,181-183H2,1-25H3,(H,194,255)(H,195,256)(H,196,240)(H,197,270)(H,198,275)(H,199,241)(H,200,253)(H,201,272)(H,202,263)(H,203,271)(H,204,276)(H,205,278)(H,206,251)(H,207,257)(H,208,267)(H,209,259)(H,210,279)(H,211,281)(H,212,282)(H,213,258)(H,214,250)(H,215,252)(H,216,260)(H,217,264)(H,218,273)(H,219,265)(H,220,280)(H,221,266)(H,222,274)(H,223,283)(H,224,268)(H,225,269)(H,226,277)(H,227,254)(H,228,262)(H,229,261)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,284,285)(H,286,287)(H4,184,185,190)(H4,186,187,191)(H4,188,189,192)/t87-,88-,89-,90-,91-,92-,93+,94+,95+,102-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,134-,135-,136-,137-,138-,139-,140-,141-/m0/s1
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| InChIKey |
IPGWRVNPJSUZJT-DDYAFKAXSA-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