General Information of the Compound
| Compound ID |
CP0638030
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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)-4-carboxy-1-((S)-1-((S)-2-carboxypyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-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)-10,22,31,46-tetraisobutyl-16,34,37,55-tetramethyl-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 |
C164H273N41O57
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| Molecular Weight |
3731.218
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)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(=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(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C164H273N41O57/c1-80(2)65-104(188-134(233)87(14)175-132(231)86(13)179-157(256)129(92(19)211)202-153(252)113(77-208)197-149(248)108(69-84(9)10)192-142(241)101(51-57-125(225)226)184-152(251)112(76-207)195-135(234)89(16)176-138(237)98(48-54-122(219)220)180-118(214)46-34-32-30-28-26-24-22-23-25-27-29-31-33-35-47-121(217)218)137(236)172-73-119(215)181-96(41-36-60-170-163(165)166)139(238)190-107(68-83(7)8)148(247)196-111(75-206)151(250)178-88(15)133(232)182-99(49-55-123(221)222)140(239)191-106(67-82(5)6)147(246)193-109(71-95-72-169-79-174-95)150(249)183-100(50-56-124(223)224)141(240)189-105(66-81(3)4)146(245)177-90(17)136(235)199-130(93(20)212)159(258)194-110(70-85(11)12)160(259)204-63-39-44-116(204)155(254)185-97(42-37-61-171-164(167)168)144(243)201-131(94(21)213)158(257)187-103(53-59-127(229)230)145(244)200-128(91(18)210)156(255)173-74-120(216)203-62-38-43-115(203)154(253)186-102(52-58-126(227)228)143(242)198-114(78-209)161(260)205-64-40-45-117(205)162(261)262/h72,79-94,96-117,128-131,206-213H,22-71,73-78H2,1-21H3,(H,169,174)(H,172,236)(H,173,255)(H,175,231)(H,176,237)(H,177,245)(H,178,250)(H,179,256)(H,180,214)(H,181,215)(H,182,232)(H,183,249)(H,184,251)(H,185,254)(H,186,253)(H,187,257)(H,188,233)(H,189,240)(H,190,238)(H,191,239)(H,192,241)(H,193,246)(H,194,258)(H,195,234)(H,196,247)(H,197,248)(H,198,242)(H,199,235)(H,200,244)(H,201,243)(H,202,252)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,261,262)(H4,165,166,170)(H4,167,168,171)/t86-,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-,117-,128-,129-,130-,131-/m0/s1
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| InChIKey |
CFZDPWGUGKBVRZ-PLAJYJEJSA-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