General Information of the Compound
| Compound ID |
CP0636022
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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)-45-sec-butyl-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30-triisobutyl-15,33,36,54-tetramethyl-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 |
C164H274N42O56
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| Molecular Weight |
3730.234
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| Canonical SMILES |
CC[C@H](C)[C@H](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(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(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)[C@@H](C)O
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| InChI |
InChI=1S/C164H274N42O56/c1-22-85(12)127(199-145(245)102(53-59-125(228)229)185-152(252)111(76-208)195-136(236)89(16)177-139(239)98(49-55-121(220)221)181-117(215)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-120(218)219)157(257)197-112(77-209)153(253)203-129(92(19)212)158(258)180-86(13)133(233)176-87(14)135(235)189-104(66-80(2)3)138(238)173-73-118(216)182-96(42-37-61-171-163(166)167)140(240)191-107(69-83(8)9)149(249)196-110(75-207)151(251)179-88(15)134(234)183-99(50-56-122(222)223)141(241)192-106(68-82(6)7)148(248)193-108(71-95-72-170-79-175-95)150(250)184-100(51-57-123(224)225)142(242)190-105(67-81(4)5)147(247)178-90(17)137(237)200-130(93(20)213)160(260)194-109(70-84(10)11)161(261)206-65-41-46-116(206)155(255)186-97(43-38-62-172-164(168)169)144(244)202-131(94(21)214)159(259)188-103(54-60-126(230)231)146(246)201-128(91(18)211)156(256)174-74-119(217)204-63-40-45-115(204)154(254)187-101(52-58-124(226)227)143(243)198-113(78-210)162(262)205-64-39-44-114(205)132(165)232/h72,79-94,96-116,127-131,207-214H,22-71,73-78H2,1-21H3,(H2,165,232)(H,170,175)(H,173,238)(H,174,256)(H,176,233)(H,177,239)(H,178,247)(H,179,251)(H,180,258)(H,181,215)(H,182,216)(H,183,234)(H,184,250)(H,185,252)(H,186,255)(H,187,254)(H,188,259)(H,189,235)(H,190,242)(H,191,240)(H,192,241)(H,193,248)(H,194,260)(H,195,236)(H,196,249)(H,197,257)(H,198,243)(H,199,245)(H,200,237)(H,201,246)(H,202,244)(H,203,253)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H4,166,167,171)(H4,168,169,172)/t85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
RXFUTTKISACZCN-AKRNDEEESA-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