General Information of the Compound
| Compound ID |
CP0964725
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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-l][1,26,4,7,10,13,16,19,22,29,35]dithianonaazacycloheptatriacontine-3,6-diyl)dipropanoic acid
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| Formula |
C190H282N56O55S2
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| Molecular Weight |
4294.817
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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)NCCCCCNC(=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/C190H282N56O55S2/c1-94(2)72-124(168(283)220-116(32-21-67-210-189(200)201)162(277)237-131(80-106-86-204-93-214-106)173(288)235-129(78-104-43-51-110(252)52-44-104)170(285)230-125(73-95(3)4)169(284)238-133(82-144(194)255)175(290)236-130(79-105-85-212-112-27-13-12-26-111(105)112)172(287)232-126(74-96(5)6)177(292)243-153(100(10)248)183(298)226-117(33-22-68-211-190(202)203)159(274)222-118(53-57-142(192)253)163(278)219-114(30-19-65-208-187(196)197)160(275)228-123(154(195)269)75-101-37-45-107(249)46-38-101)231-176(291)135(84-152(267)268)229-155(270)97(7)215-166(281)127(76-102-39-47-108(250)48-40-102)234-171(286)128(77-103-41-49-109(251)50-42-103)233-161(276)115(31-20-66-209-188(198)199)221-174(289)132(81-143(193)254)239-179(294)138-90-303-92-147(258)207-63-17-11-16-62-206-146(257)91-302-89-137(178(293)240-134(83-151(265)266)167(282)216-98(8)156(271)241-136(88-247)186(301)246-71-25-36-141(246)182(297)225-121(56-60-150(263)264)164(279)223-120(165(280)242-138)55-59-149(261)262)218-145(256)87-213-180(295)139-34-23-69-244(139)184(299)99(9)217-158(273)119(54-58-148(259)260)224-181(296)140-35-24-70-245(140)185(300)122(28-14-15-61-191)227-157(272)113-29-18-64-205-113/h12-13,26-27,37-52,85-86,93-100,113-141,153,205,212,247-252H,11,14-25,28-36,53-84,87-92,191H2,1-10H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,269)(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)(H4,196,197,208)(H4,198,199,209)(H4,200,201,210)(H4,202,203,211)/t97-,98-,99-,100+,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-,141?,153-/m0/s1
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| InChIKey |
HAEOMCNKEDQWNZ-IXDJVLLSSA-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