General Information of the Compound
| Compound ID |
CP0962426
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| Compound Name |
(S)-5-((S)-1-((S)-1-((S)-1-((S)-2-((3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S)-15-((1H-imidazol-5-yl)methyl)-6,39-bis(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-19-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-18-ylcarbamoyl)-45-(2-carboxyethyl)-18,36-bis(3-guanidinopropyl)-12,30,33-tris(4-hydroxybenzyl)-24-(hydroxymethyl)-9,21,42-triisobutyl-27-methyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,52,66-heptadecaoxo-1,50-dithia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,53,65-heptadecaazacycloheptahexacontan-48-ylcarbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-3-carboxy-1-oxopropan-2-ylamino)-4-(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)-5-oxopentanoic acid
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| Formula |
C190H297N55O54S2
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| Molecular Weight |
4279.931
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSCC(=O)NCCCCCCCCCCCNC(=O)CSC[C@@H](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)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C190H297N55O54S2/c1-15-100(10)151(195)181(294)225-122(34-23-24-66-191)185(298)244-74-32-40-139(244)179(292)223-120(60-64-148(261)262)157(270)216-103(13)184(297)243-73-31-39-138(243)178(291)212-88-144(256)217-118(59-63-147(259)260)162(275)236-133(86-150(265)266)166(279)215-102(12)156(269)238-135(90-247)186(299)245-75-33-41-140(245)180(293)240-136-91-300-93-145(257)206-67-25-21-19-17-16-18-20-22-26-68-207-146(258)94-301-92-137(177(290)241-152(99(8)9)182(295)242-153(104(14)248)183(296)224-117(38-30-72-211-190(203)204)158(271)221-119(58-62-141(192)253)163(276)218-114(35-27-69-208-187(197)198)159(272)226-123(154(196)267)79-105-42-50-110(249)51-43-105)239-174(287)132(85-143(194)255)235-169(282)126(78-98(6)7)228-170(283)129(82-108-48-56-113(252)57-49-108)232-172(285)130(83-109-87-205-95-213-109)233-161(274)116(37-29-71-210-189(201)202)219-167(280)124(76-96(2)3)229-175(288)134(89-246)237-155(268)101(11)214-165(278)127(80-106-44-52-111(250)53-45-106)231-171(284)128(81-107-46-54-112(251)55-47-107)230-160(273)115(36-28-70-209-188(199)200)220-173(286)131(84-142(193)254)234-168(281)125(77-97(4)5)227-164(277)121(222-176(136)289)61-65-149(263)264/h42-57,87,95-104,114-140,151-153,246-252H,15-41,58-86,88-94,191,195H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,196,267)(H,205,213)(H,206,257)(H,207,258)(H,212,291)(H,214,278)(H,215,279)(H,216,270)(H,217,256)(H,218,276)(H,219,280)(H,220,286)(H,221,271)(H,222,289)(H,223,292)(H,224,296)(H,225,294)(H,226,272)(H,227,277)(H,228,283)(H,229,288)(H,230,273)(H,231,284)(H,232,285)(H,233,274)(H,234,281)(H,235,282)(H,236,275)(H,237,268)(H,238,269)(H,239,287)(H,240,293)(H,241,290)(H,242,295)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,197,198,208)(H4,199,200,209)(H4,201,202,210)(H4,203,204,211)/t100-,101-,102-,103-,104+,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-,151-,152-,153-/m0/s1
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| InChIKey |
UTCUJHUYEVVTSA-HWNUNKAMSA-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