General Information of the Compound
| Compound ID |
CP0636074
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-7-((1H-imidazol-5-yl)methyl)-4-((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)-13,49,58-tris(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22,31-triisobutyl-34,46-diisopropyl-16,37,55-trimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-nonadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaazaheptaheptacontane-1,77-dioic acid
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| Structure |
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| Formula |
C165H276N42O56
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| Molecular Weight |
3744.261
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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](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](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/C165H276N42O56/c1-80(2)66-104(193-157(257)127(85(11)12)199-136(236)90(18)180-159(259)130(92(20)213)204-153(253)112(77-210)197-158(258)128(86(13)14)200-145(245)102(53-59-125(229)230)185-152(252)111(76-209)195-135(235)88(16)177-139(239)98(49-55-121(221)222)181-117(216)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-120(219)220)138(238)174-73-118(217)182-96(42-37-61-172-164(167)168)140(240)190-107(69-83(7)8)149(249)196-110(75-208)151(251)179-87(15)134(234)183-99(50-56-122(223)224)141(241)191-106(68-82(5)6)148(248)192-108(71-95-72-171-79-176-95)150(250)184-100(51-57-123(225)226)142(242)189-105(67-81(3)4)147(247)178-89(17)137(237)201-131(93(21)214)161(261)194-109(70-84(9)10)162(262)207-65-41-46-116(207)155(255)186-97(43-38-62-173-165(169)170)144(244)203-132(94(22)215)160(260)188-103(54-60-126(231)232)146(246)202-129(91(19)212)156(256)175-74-119(218)205-63-40-45-115(205)154(254)187-101(52-58-124(227)228)143(243)198-113(78-211)163(263)206-64-39-44-114(206)133(166)233/h72,79-94,96-116,127-132,208-215H,23-71,73-78H2,1-22H3,(H2,166,233)(H,171,176)(H,174,238)(H,175,256)(H,177,239)(H,178,247)(H,179,251)(H,180,259)(H,181,216)(H,182,217)(H,183,234)(H,184,250)(H,185,252)(H,186,255)(H,187,254)(H,188,260)(H,189,242)(H,190,240)(H,191,241)(H,192,248)(H,193,257)(H,194,261)(H,195,235)(H,196,249)(H,197,258)(H,198,243)(H,199,236)(H,200,245)(H,201,237)(H,202,246)(H,203,244)(H,204,253)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H4,167,168,172)(H4,169,170,173)/t87-,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-,132-/m0/s1
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| InChIKey |
DWCHYMBHMUMZSQ-VUOADNOVSA-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