General Information of the Compound
| Compound ID |
CP0955286
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| Compound Name |
3,3'-((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)-48-((6S,9S,12S,15S,18S,21S)-1-amino-6-((S)-2-amino-3-hydroxypropanamido)-9-(3-amino-3-oxopropyl)-18-(4-aminobutyl)-12-((R)-1-hydroxyethyl)-1-imino-21-isobutyl-15-isopropyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosanamido)-22-(4-aminobutyl)-75,81-di-sec-butyl-4-carboxy-57-(carboxymethyl)-40,66-bis(3-guanidinopropyl)-60,78-bis(4-hydroxybenzyl)-10,69-bis((R)-1-hydroxyethyl)-13,28-bis(hydroxymethyl)-7,16,54-triisobutyl-63,72-diisopropyl-31-methyl-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)dipropanoic acid
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| Structure |
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| Formula |
C189H311N55O58S5
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| Molecular Weight |
4442.229
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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(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=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](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=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](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)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/C189H311N55O58S5/c1-25-94(17)144-180(295)235-133(175(290)211-97(20)150(265)231-129(80-247)173(288)233-130(81-248)172(287)216-114(43-35-64-205-188(199)200)159(274)229-127(184(299)300)73-103-75-207-109-38-28-27-37-106(103)109)85-306-307-86-134(185(301)302)236-167(282)123(70-90(9)10)227-181(296)146(98(21)250)244-174(289)131(82-249)232-165(280)121(68-88(5)6)224-160(275)118(55-58-139(260)261)219-155(270)110(39-29-31-60-190)215-161(276)119(59-66-303-24)220-171(286)128(79-246)230-149(264)96(19)210-136(256)76-208-153(268)116(54-57-138(258)259)217-156(271)113(42-34-63-204-187(197)198)214-152(267)108(193)83-304-305-84-132(234-166(281)122(69-89(7)8)223-158(273)111(40-30-32-61-191)221-177(292)142(92(13)14)238-182(297)148(100(23)252)243-163(278)117(53-56-135(194)255)218-157(272)112(41-33-62-203-186(195)196)213-151(266)107(192)78-245)154(269)209-77-137(257)212-120(67-87(3)4)164(279)226-126(74-140(262)263)168(283)225-124(71-101-45-49-104(253)50-46-101)169(284)237-141(91(11)12)176(291)222-115(44-36-65-206-189(201)202)162(277)242-147(99(22)251)183(298)239-143(93(15)16)178(293)241-145(95(18)26-2)179(294)228-125(170(285)240-144)72-102-47-51-105(254)52-48-102/h27-28,37-38,45-52,75,87-100,107-108,110-134,141-148,207,245-254H,25-26,29-36,39-44,53-74,76-86,190-193H2,1-24H3,(H2,194,255)(H,208,268)(H,209,269)(H,210,256)(H,211,290)(H,212,257)(H,213,266)(H,214,267)(H,215,276)(H,216,287)(H,217,271)(H,218,272)(H,219,270)(H,220,286)(H,221,292)(H,222,291)(H,223,273)(H,224,275)(H,225,283)(H,226,279)(H,227,296)(H,228,294)(H,229,274)(H,230,264)(H,231,265)(H,232,280)(H,233,288)(H,234,281)(H,235,295)(H,236,282)(H,237,284)(H,238,297)(H,239,298)(H,240,285)(H,241,293)(H,242,277)(H,243,278)(H,244,289)(H,258,259)(H,260,261)(H,262,263)(H,299,300)(H,301,302)(H4,195,196,203)(H4,197,198,204)(H4,199,200,205)(H4,201,202,206)/t94-,95-,96-,97-,98+,99+,100+,107-,108-,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-,141-,142-,143-,144-,145-,146-,147-,148-/m0/s1
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| InChIKey |
GPQQHLJWDSIJDW-IXNPVOJSSA-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