General Information of the Compound
| Compound ID |
CP0958577
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| Compound Name |
3,3'-((3S,6S,9R,25R,28S,31S,34S)-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)-21-((1H-indol-3-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)-42-(carboxymethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27,39-triisobutyl-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)-25-(2-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-28-(carboxymethyl)-34-(hydroxymethyl)-31-methyl-1,4,7,13,21,26,29,32,35-nonaoxohexatriacontahydro-1H-pyrrolo[2,1-x][1,13,4,7,10,16,19,22,25,28,31,34]dithiadecaazacycloheptatriacontine-3,6-diyl)dipropanoic acid
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| Formula |
C189H281N57O55S2
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| Molecular Weight |
4295.805
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCNCCNC(=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]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C189H281N57O55S2/c1-93(2)71-123(167(283)220-115(29-18-62-210-188(199)200)161(277)237-130(79-105-85-204-92-214-105)172(288)235-128(77-103-40-48-109(252)49-41-103)169(285)230-124(72-94(3)4)168(284)238-132(81-143(193)255)174(290)236-129(78-104-84-212-111-24-12-11-23-110(104)111)171(287)232-125(73-95(5)6)176(292)243-152(99(10)248)182(298)226-116(30-19-63-211-189(201)202)158(274)222-117(50-54-141(191)253)162(278)219-113(27-16-60-208-186(195)196)159(275)228-122(153(194)269)74-100-34-42-106(249)43-35-100)231-175(291)134(83-151(267)268)229-154(270)96(7)215-165(281)126(75-101-36-44-107(250)45-37-101)234-170(286)127(76-102-38-46-108(251)47-39-102)233-160(276)114(28-17-61-209-187(197)198)221-173(289)131(80-142(192)254)239-178(294)137-89-303-91-146(258)207-67-65-203-64-66-206-145(257)90-302-88-136(177(293)240-133(82-150(265)266)166(282)216-97(8)155(271)241-135(87-247)185(301)246-70-22-33-140(246)181(297)225-120(53-57-149(263)264)163(279)223-119(164(280)242-137)52-56-148(261)262)218-144(256)86-213-179(295)138-31-20-68-244(138)183(299)98(9)217-157(273)118(51-55-147(259)260)224-180(296)139-32-21-69-245(139)184(300)121(25-13-14-58-190)227-156(272)112-26-15-59-205-112/h11-12,23-24,34-49,84-85,92-99,112-140,152,203,205,212,247-252H,13-22,25-33,50-83,86-91,190H2,1-10H3,(H2,191,253)(H2,192,254)(H2,193,255)(H2,194,269)(H,204,214)(H,206,257)(H,207,258)(H,213,295)(H,215,281)(H,216,282)(H,217,273)(H,218,256)(H,219,278)(H,220,283)(H,221,289)(H,222,274)(H,223,279)(H,224,296)(H,225,297)(H,226,298)(H,227,272)(H,228,275)(H,229,270)(H,230,285)(H,231,291)(H,232,287)(H,233,276)(H,234,286)(H,235,288)(H,236,290)(H,237,277)(H,238,284)(H,239,294)(H,240,293)(H,241,271)(H,242,280)(H,243,292)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,195,196,208)(H4,197,198,209)(H4,199,200,210)(H4,201,202,211)/t96-,97-,98-,99+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140?,152-/m0/s1
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| InChIKey |
MVALOUUORVXHDI-WZACFIHESA-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