General Information of the Compound
| Compound ID |
CP0946371
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| Compound Name |
3,3'-((3S,6S,9R,15S,24R,27S,30S,33S,38aS)-9-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-33-((1H-imidazol-5-yl)methyl)-1,59-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39-triisobutyl-18-isopropyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-octadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-57-ylcarbamoyl)-24-(2-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-27-(carboxymethyl)-15-(9,20-dioxo-3,6,13,16-tetraoxa-10,19-diazatritriacontylcarbamoyl)-33-(hydroxymethyl)-30-methyl-1,4,7,13,20,25,28,31,34-nonaoxohexatriacontahydropyrrolo[2,1-l][1,26,4,7,10,13,16,19,22,29,34]dithianonaazacyclohexatriacontine-3,6-diyl)dipropanoic acid
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| Structure |
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| Formula |
C211H336N58O61S2
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| Molecular Weight |
4725.488
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)CSCC(=O)N1
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| InChI |
InChI=1S/C211H336N58O61S2/c1-16-18-19-20-21-22-23-24-25-26-27-47-162(280)228-79-86-328-91-92-329-87-80-229-163(281)72-85-327-89-90-330-88-81-230-177(296)131-39-30-74-227-165(283)110-331-108-154(241-164(282)105-235-199(318)156-44-35-82-267(156)205(324)120(14)239-178(297)137(65-69-167(285)286)247-200(319)157-45-36-83-268(157)206(325)140(38-28-29-73-212)250-202(321)171(216)117(11)17-2)197(316)261-151(103-170(291)292)187(306)238-119(13)176(295)263-153(107-271)207(326)269-84-37-46-158(269)201(320)248-139(67-71-169(289)290)184(303)246-138(66-70-168(287)288)185(304)264-155(109-332-111-166(284)240-131)198(317)260-149(101-160(214)278)193(312)244-133(41-32-76-232-209(220)221)181(300)255-146(98-124-52-60-129(275)61-53-124)191(310)256-145(97-123-50-58-128(274)59-51-123)186(305)237-118(12)175(294)262-152(106-270)196(315)254-142(93-113(3)4)188(307)243-134(42-33-77-233-210(222)223)182(301)258-148(100-126-104-226-112-236-126)192(311)257-147(99-125-54-62-130(276)63-55-125)190(309)252-143(94-114(5)6)189(308)259-150(102-161(215)279)194(313)253-144(95-115(7)8)195(314)265-172(116(9)10)203(322)266-173(121(15)272)204(323)249-135(43-34-78-234-211(224)225)179(298)245-136(64-68-159(213)277)183(302)242-132(40-31-75-231-208(218)219)180(299)251-141(174(217)293)96-122-48-56-127(273)57-49-122/h48-63,104,112-121,131-158,171-173,270-276H,16-47,64-103,105-111,212,216H2,1-15H3,(H2,213,277)(H2,214,278)(H2,215,279)(H2,217,293)(H,226,236)(H,227,283)(H,228,280)(H,229,281)(H,230,296)(H,235,318)(H,237,305)(H,238,306)(H,239,297)(H,240,284)(H,241,282)(H,242,302)(H,243,307)(H,244,312)(H,245,298)(H,246,303)(H,247,319)(H,248,320)(H,249,323)(H,250,321)(H,251,299)(H,252,309)(H,253,313)(H,254,315)(H,255,300)(H,256,310)(H,257,311)(H,258,301)(H,259,308)(H,260,317)(H,261,316)(H,262,294)(H,263,295)(H,264,304)(H,265,314)(H,266,322)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H4,218,219,231)(H4,220,221,232)(H4,222,223,233)(H4,224,225,234)/t117-,118-,119-,120-,121+,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,171-,172-,173-/m0/s1
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| InChIKey |
CZKFFLGKTRICFA-RVWFEAGWSA-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