General Information of the Compound
| Compound ID |
CP0636509
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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)-3-methyl-1-oxobutan-2-ylcarbamoyl)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30-triisobutyl-33,45-diisopropyl-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 |
C164H274N42O56
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| Molecular Weight |
3730.234
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| Canonical SMILES |
CC(C)C[C@H](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](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(C)C)[C@@H](C)O)C(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](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(C)C
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| InChI |
InChI=1S/C164H274N42O56/c1-79(2)66-103(191-156(256)126(84(11)12)197-135(235)88(17)179-158(258)129(91(20)212)203-151(251)110(76-209)195-157(257)127(85(13)14)199-144(244)101(53-59-123(228)229)184-150(250)109(75-208)193-134(234)87(16)176-138(238)97(49-55-119(220)221)180-115(215)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-118(218)219)137(237)173-72-116(216)181-95(42-37-61-171-163(166)167)139(239)188-105(68-81(5)6)147(247)194-108(74-207)149(249)177-86(15)133(233)182-98(50-56-120(222)223)140(240)189-104(67-80(3)4)146(246)190-106(70-94-71-170-78-175-94)148(248)183-100(52-58-122(226)227)143(243)198-125(83(9)10)155(255)178-89(18)136(236)200-130(92(21)213)160(260)192-107(69-82(7)8)161(261)206-65-41-46-114(206)153(253)185-96(43-38-62-172-164(168)169)142(242)202-131(93(22)214)159(259)187-102(54-60-124(230)231)145(245)201-128(90(19)211)154(254)174-73-117(217)204-63-40-45-113(204)152(252)186-99(51-57-121(224)225)141(241)196-111(77-210)162(262)205-64-39-44-112(205)132(165)232/h71,78-93,95-114,125-131,207-214H,23-70,72-77H2,1-22H3,(H2,165,232)(H,170,175)(H,173,237)(H,174,254)(H,176,238)(H,177,249)(H,178,255)(H,179,258)(H,180,215)(H,181,216)(H,182,233)(H,183,248)(H,184,250)(H,185,253)(H,186,252)(H,187,259)(H,188,239)(H,189,240)(H,190,246)(H,191,256)(H,192,260)(H,193,234)(H,194,247)(H,195,257)(H,196,241)(H,197,235)(H,198,243)(H,199,244)(H,200,236)(H,201,245)(H,202,242)(H,203,251)(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)/t86-,87-,88-,89-,90+,91+,92+,93+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
OZFPBHYXHGGURU-BSLKFNIFSA-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