General Information of the Compound
| Compound ID |
CP0946671
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| Compound Name |
3,3'-((3S,6S,9R,24R,27S,30S,33S)-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)-24-(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)-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 |
C189H280N56O55S2
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| Molecular Weight |
4280.79
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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)NCCCCNC(=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/C189H280N56O55S2/c1-93(2)71-123(167(282)219-115(31-20-66-209-188(199)200)161(276)236-130(79-105-85-203-92-213-105)172(287)234-128(77-103-42-50-109(251)51-43-103)169(284)229-124(72-94(3)4)168(283)237-132(81-143(193)254)174(289)235-129(78-104-84-211-111-26-12-11-25-110(104)111)171(286)231-125(73-95(5)6)176(291)242-152(99(10)247)182(297)225-116(32-21-67-210-189(201)202)158(273)221-117(52-56-141(191)252)162(277)218-113(29-18-64-207-186(195)196)159(274)227-122(153(194)268)74-100-36-44-106(248)45-37-100)230-175(290)134(83-151(266)267)228-154(269)96(7)214-165(280)126(75-101-38-46-107(249)47-39-101)233-170(285)127(76-102-40-48-108(250)49-41-102)232-160(275)114(30-19-65-208-187(197)198)220-173(288)131(80-142(192)253)238-178(293)137-89-302-91-146(257)206-62-16-15-61-205-145(256)90-301-88-136(177(292)239-133(82-150(264)265)166(281)215-97(8)155(270)240-135(87-246)185(300)245-70-24-35-140(245)181(296)224-120(55-59-149(262)263)163(278)222-119(164(279)241-137)54-58-148(260)261)217-144(255)86-212-179(294)138-33-22-68-243(138)183(298)98(9)216-157(272)118(53-57-147(258)259)223-180(295)139-34-23-69-244(139)184(299)121(27-13-14-60-190)226-156(271)112-28-17-63-204-112/h11-12,25-26,36-51,84-85,92-99,112-140,152,204,211,246-251H,13-24,27-35,52-83,86-91,190H2,1-10H3,(H2,191,252)(H2,192,253)(H2,193,254)(H2,194,268)(H,203,213)(H,205,256)(H,206,257)(H,212,294)(H,214,280)(H,215,281)(H,216,272)(H,217,255)(H,218,277)(H,219,282)(H,220,288)(H,221,273)(H,222,278)(H,223,295)(H,224,296)(H,225,297)(H,226,271)(H,227,274)(H,228,269)(H,229,284)(H,230,290)(H,231,286)(H,232,275)(H,233,285)(H,234,287)(H,235,289)(H,236,276)(H,237,283)(H,238,293)(H,239,292)(H,240,270)(H,241,279)(H,242,291)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,195,196,207)(H4,197,198,208)(H4,199,200,209)(H4,201,202,210)/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 |
JJUVINZJWYAOGR-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