General Information of the Compound
| Compound ID |
CP0955508
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| Compound Name |
(S)-4-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-5-((S)-1-((S)-2-((4S,7S,10S,13S)-14-((S)-2-((S)-1-((S)-1-((S)-1-((3R,6S,9S,12S,15S,18S,21S,24R)-3-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-1-amino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-30-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-34-(1H-imidazol-5-yl)-1-imino-21,27-diisobutyl-18-isopropyl-8,11,14,17,20,23,26,29,32-nonaoxo-2,7,10,13,16,19,22,25,28,31-decaazatetratriacontan-33-ylcarbamoyl)-21-(3-guanidinopropyl)-15,18-bis(4-hydroxybenzyl)-9-(hydroxymethyl)-6-isobutyl-12-methyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-4-methyl-1-oxopentan-2-ylamino)-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-(2-carboxyethyl)-7-(carboxymethyl)-13-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-3,6,9,12-tetraazatetradecylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-5-oxopentanoic acid
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| Formula |
C184H283N51O55S2
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| Molecular Weight |
4153.724
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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](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](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](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)NC1=O
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| InChI |
InChI=1S/C184H283N51O55S2/c1-17-95(12)146(188)176(285)215-117(28-18-19-61-185)180(289)234-68-26-33-134(234)174(283)212-114(53-58-142(250)251)152(261)206-98(15)179(288)233-67-25-32-133(233)173(282)202-82-138(245)207-112(52-57-141(248)249)156(265)226-128(80-145(256)257)161(270)205-97(14)151(260)228-130(84-237)181(290)235-69-27-34-135(235)175(284)213-116(55-60-144(254)255)158(267)211-115(54-59-143(252)253)159(268)217-120(71-91(4)5)163(272)229-131-85-291-87-139(246)197-62-20-21-63-198-140(247)88-292-86-132(230-164(273)121(72-92(6)7)220-170(279)129(83-236)227-150(259)96(13)204-160(269)123(75-101-37-45-106(240)46-38-101)222-166(275)124(76-102-39-47-107(241)48-40-102)221-155(264)110(209-171(131)280)30-23-65-200-183(192)193)172(281)224-126(78-104-81-196-89-203-104)167(276)223-125(77-103-41-49-108(242)50-42-103)165(274)218-119(70-90(2)3)162(271)225-127(79-137(187)244)168(277)219-122(73-93(8)9)169(278)231-147(94(10)11)177(286)232-148(99(16)238)178(287)214-111(31-24-66-201-184(194)195)153(262)210-113(51-56-136(186)243)157(266)208-109(29-22-64-199-182(190)191)154(263)216-118(149(189)258)74-100-35-43-105(239)44-36-100/h35-50,81,89-99,109-135,146-148,236-242H,17-34,51-80,82-88,185,188H2,1-16H3,(H2,186,243)(H2,187,244)(H2,189,258)(H,196,203)(H,197,246)(H,198,247)(H,202,282)(H,204,269)(H,205,270)(H,206,261)(H,207,245)(H,208,266)(H,209,280)(H,210,262)(H,211,267)(H,212,283)(H,213,284)(H,214,287)(H,215,285)(H,216,263)(H,217,268)(H,218,274)(H,219,277)(H,220,279)(H,221,264)(H,222,275)(H,223,276)(H,224,281)(H,225,271)(H,226,265)(H,227,259)(H,228,260)(H,229,272)(H,230,273)(H,231,278)(H,232,286)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,190,191,199)(H4,192,193,200)(H4,194,195,201)/t95-,96-,97-,98-,99+,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-,135-,146-,147-,148-/m0/s1
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| InChIKey |
WMSSGOJUVQKUCI-SHRGVRTRSA-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