General Information of the Compound
| Compound ID |
CP0946302
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| Compound Name |
3,3'-((3S,6S,9R,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-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-27-(carboxymethyl)-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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| Formula |
C189H290N58O55S2
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| Molecular Weight |
4318.884
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)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]1CSCC(=O)NCCCCNC(=O)CSC[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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C189H290N58O55S2/c1-15-96(10)150(243-155(272)111(191)76-105-81-204-90-213-105)181(298)227-120(27-16-17-59-190)184(301)246-67-25-33-137(246)178(295)224-117(52-56-145(261)262)156(273)217-99(13)183(300)245-66-24-32-136(245)177(294)212-83-142(258)218-134-86-303-88-143(259)206-60-18-19-61-207-144(260)89-304-87-135(241-163(280)118(53-57-146(263)264)223-162(279)119(54-58-147(265)266)225-179(296)138-34-26-68-247(138)185(302)133(85-249)240-154(271)98(12)216-165(282)131(80-148(267)268)238-175(134)292)176(293)237-129(78-140(193)256)171(288)221-113(29-21-63-209-187(198)199)159(276)232-126(74-103-39-47-109(253)48-40-103)169(286)233-125(73-102-37-45-108(252)46-38-102)164(281)215-97(11)153(270)239-132(84-248)174(291)231-122(69-92(2)3)166(283)220-114(30-22-64-210-188(200)201)160(277)235-128(77-106-82-205-91-214-106)170(287)234-127(75-104-41-49-110(254)50-42-104)168(285)229-123(70-93(4)5)167(284)236-130(79-141(194)257)172(289)230-124(71-94(6)7)173(290)242-149(95(8)9)180(297)244-151(100(14)250)182(299)226-115(31-23-65-211-189(202)203)157(274)222-116(51-55-139(192)255)161(278)219-112(28-20-62-208-186(196)197)158(275)228-121(152(195)269)72-101-35-43-107(251)44-36-101/h35-50,81-82,90-100,111-138,149-151,248-254H,15-34,51-80,83-89,190-191H2,1-14H3,(H2,192,255)(H2,193,256)(H2,194,257)(H2,195,269)(H,204,213)(H,205,214)(H,206,259)(H,207,260)(H,212,294)(H,215,281)(H,216,282)(H,217,273)(H,218,258)(H,219,278)(H,220,283)(H,221,288)(H,222,274)(H,223,279)(H,224,295)(H,225,296)(H,226,299)(H,227,298)(H,228,275)(H,229,285)(H,230,289)(H,231,291)(H,232,276)(H,233,286)(H,234,287)(H,235,277)(H,236,284)(H,237,293)(H,238,292)(H,239,270)(H,240,271)(H,241,280)(H,242,290)(H,243,272)(H,244,297)(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)/t96-,97-,98-,99-,100+,111-,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-,149-,150-,151-/m0/s1
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| InChIKey |
UQPUHWNJYREPPG-UHFBRTMNSA-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