General Information of the Compound
| Compound ID |
CP0914170
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21R,24S,27S)-3-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-33-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-1-amino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12,36-bis(3-guanidinopropyl)-30-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27-diisobutyl-41-methyl-8,11,14,17,20,23,26,29,32,35,38-undecaoxo-2,7,10,13,16,19,22,25,28,31,34,37-dodecaazadotetracontan-39-ylcarbamoyl)-27-(1-((6R,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-9-(carboxymethyl)-15-(hydroxymethyl)-6-(mercaptomethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-18-(2-amino-2-oxoethyl)-24-(2-carboxyethyl)-15-(3-guanidinopropyl)-9,12-bis(4-hydroxybenzyl)-21-(mercaptomethyl)-6-methyl-5,8,11,14,17,20,23,26-octaoxo-4,7,10,13,16,19,22,25-octaazatriacontane-1,30-dioic acid
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| Formula |
C181H268N54O53S2
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| Molecular Weight |
4112.594
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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](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)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/C181H268N54O53S2/c1-87(2)67-117(159(270)209-109(29-18-62-199-180(191)192)153(264)226-124(75-99-81-195-86-203-99)164(275)224-122(73-97-40-48-103(241)49-41-97)161(272)219-118(68-88(3)4)160(271)227-126(77-137(185)244)166(277)225-123(74-98-80-201-105-24-12-11-23-104(98)105)163(274)221-119(69-89(5)6)168(279)232-144(93(10)237)174(285)215-110(30-19-63-200-181(193)194)150(261)211-111(50-54-135(183)242)154(265)208-107(27-16-60-197-178(187)188)151(262)217-116(145(186)256)70-94-34-42-100(238)43-35-94)220-167(278)128(79-143(254)255)218-146(257)90(7)204-157(268)120(71-95-36-44-101(239)45-37-95)223-162(273)121(72-96-38-46-102(240)47-39-96)222-152(263)108(28-17-61-198-179(189)190)210-165(276)125(76-136(184)243)228-170(281)131(85-290)231-156(267)113(52-56-140(248)249)212-155(266)114(53-57-141(250)251)214-173(284)134-33-22-66-235(134)177(288)129(83-236)230-147(258)91(8)205-158(269)127(78-142(252)253)229-169(280)130(84-289)207-138(245)82-202-171(282)132-31-20-64-233(132)175(286)92(9)206-149(260)112(51-55-139(246)247)213-172(283)133-32-21-65-234(133)176(287)115(25-13-14-58-182)216-148(259)106-26-15-59-196-106/h11-12,23-24,34-49,80-81,86-93,106-134,144,196,201,236-241,289-290H,13-22,25-33,50-79,82-85,182H2,1-10H3,(H2,183,242)(H2,184,243)(H2,185,244)(H2,186,256)(H,195,203)(H,202,282)(H,204,268)(H,205,269)(H,206,260)(H,207,245)(H,208,265)(H,209,270)(H,210,276)(H,211,261)(H,212,266)(H,213,283)(H,214,284)(H,215,285)(H,216,259)(H,217,262)(H,218,257)(H,219,272)(H,220,278)(H,221,274)(H,222,263)(H,223,273)(H,224,275)(H,225,277)(H,226,264)(H,227,271)(H,228,281)(H,229,280)(H,230,258)(H,231,267)(H,232,279)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t90-,91-,92-,93+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134?,144-/m0/s1
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| InChIKey |
IYYHEEUUWGJSAD-VXAXCUOQSA-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