General Information of the Compound
| Compound ID |
CP0634072
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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)-30-sec-butyl-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,45-triisobutyl-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 |
CCC(C)[C@H](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)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(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/c1-23-87(14)129(201-159(259)128(86(12)13)200-137(237)91(18)181-160(260)131(93(20)214)205-154(254)113(78-211)198-150(250)108(70-84(8)9)193-143(243)102(53-59-125(228)229)186-153(253)112(77-210)196-136(236)89(16)178-139(239)99(50-56-122(222)223)182-118(217)48-36-34-32-30-28-26-24-25-27-29-31-33-35-37-49-121(220)221)157(257)175-74-119(218)183-97(43-38-62-173-165(168)169)140(240)191-107(69-83(6)7)149(249)197-111(76-209)152(252)180-88(15)135(235)184-100(51-57-123(224)225)141(241)192-106(68-82(4)5)148(248)194-109(72-96-73-172-80-177-96)151(251)185-101(52-58-124(226)227)142(242)190-105(67-81(2)3)147(247)179-90(17)138(238)202-132(94(21)215)162(262)195-110(71-85(10)11)163(263)208-66-42-47-117(208)156(256)187-98(44-39-63-174-166(170)171)145(245)204-133(95(22)216)161(261)189-104(55-61-127(232)233)146(246)203-130(92(19)213)158(258)176-75-120(219)206-64-41-46-116(206)155(255)188-103(54-60-126(230)231)144(244)199-114(79-212)164(264)207-65-40-45-115(207)134(167)234/h73,80-95,97-117,128-133,209-216H,23-72,74-79H2,1-22H3,(H2,167,234)(H,172,177)(H,175,257)(H,176,258)(H,178,239)(H,179,247)(H,180,252)(H,181,260)(H,182,217)(H,183,218)(H,184,235)(H,185,251)(H,186,253)(H,187,256)(H,188,255)(H,189,261)(H,190,242)(H,191,240)(H,192,241)(H,193,243)(H,194,248)(H,195,262)(H,196,236)(H,197,249)(H,198,250)(H,199,244)(H,200,237)(H,201,259)(H,202,238)(H,203,246)(H,204,245)(H,205,254)(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)/t87?,88-,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-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
ZYHJUWXPLPSLRB-MPOIJRQJSA-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