General Information of the Compound
| Compound ID |
CP0639025
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazapentaheptacontane-1,75-dicarboxylic acid
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| Structure |
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| Formula |
C166H278N42O56
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| Molecular Weight |
3758.288
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C166H278N42O56/c1-81(2)66-105(195-159(259)129(87(13)14)201-137(237)91(18)181-160(260)131(93(20)214)205-155(255)114(78-211)199-151(251)109(70-85(9)10)193-144(244)102(52-58-126(228)229)186-154(254)113(77-210)197-136(236)89(16)178-140(240)99(49-55-123(222)223)182-119(217)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-122(220)221)139(239)175-74-120(218)183-97(42-37-61-173-165(168)169)141(241)191-108(69-84(7)8)150(250)198-112(76-209)153(253)180-88(15)135(235)184-100(50-56-124(224)225)142(242)192-107(68-83(5)6)149(249)194-110(72-96-73-172-80-177-96)152(252)185-101(51-57-125(226)227)143(243)190-106(67-82(3)4)148(248)179-90(17)138(238)202-132(94(21)215)162(262)196-111(71-86(11)12)163(263)208-65-41-46-118(208)157(257)187-98(43-38-62-174-166(170)171)146(246)204-133(95(22)216)161(261)189-104(54-60-128(232)233)147(247)203-130(92(19)213)158(258)176-75-121(219)206-63-40-45-117(206)156(256)188-103(53-59-127(230)231)145(245)200-115(79-212)164(264)207-64-39-44-116(207)134(167)234/h73,80-95,97-118,129-133,209-216H,23-72,74-79H2,1-22H3,(H2,167,234)(H,172,177)(H,175,239)(H,176,258)(H,178,240)(H,179,248)(H,180,253)(H,181,260)(H,182,217)(H,183,218)(H,184,235)(H,185,252)(H,186,254)(H,187,257)(H,188,256)(H,189,261)(H,190,243)(H,191,241)(H,192,242)(H,193,244)(H,194,249)(H,195,259)(H,196,262)(H,197,236)(H,198,250)(H,199,251)(H,200,245)(H,201,237)(H,202,238)(H,203,247)(H,204,246)(H,205,255)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H4,168,169,173)(H4,170,171,174)/t88-,89-,90-,91-,92+,93+,94+,95+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
JTCJBXUVRSJCJR-AKEZKNPOSA-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