General Information of the Compound
| Compound ID |
CP0638547
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| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S)-24-((1H-imidazol-5-yl)methyl)-1-amino-27-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,24S,27S,30S)-1,31-diamino-24-(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-6-((5S,8S,11S,14S,17S,20S,26S,29S)-29-amino-14-((R)-1-hydroxyethyl)-17,26-bis(hydroxymethyl)-5,20-diisobutyl-8-isopropyl-11,31-dimethyl-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazadotriacontanamido)-15-(3-amino-3-oxopropyl)-18-(2-carboxyethyl)-12-(hydroxymethyl)-1-imino-9,21-diisobutyl-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosane-29-carboxylic acid
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| Structure |
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| Formula |
C153H248N44O52
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| Molecular Weight |
3535.923
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)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)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](CCC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)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)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C153H248N44O52/c1-68(2)50-86(154)125(223)188-103(63-198)127(225)167-61-112(213)172-97(52-70(5)6)136(234)190-106(66-201)143(241)196-119(77(17)203)147(245)170-75(15)124(222)191-117(74(13)14)146(244)186-96(51-69(3)4)126(224)166-60-111(212)171-87(24-21-47-164-152(159)160)128(226)182-100(55-73(11)12)139(237)189-105(65-200)142(240)177-89(35-41-108(155)209)129(227)174-92(38-44-114(215)216)130(228)184-99(54-72(9)10)138(236)185-101(58-83-59-163-67-169-83)140(238)176-93(39-45-115(217)218)131(229)183-98(53-71(7)8)137(235)175-90(36-42-109(156)210)133(231)195-122(80(20)206)150(248)187-102(57-82-29-33-85(208)34-30-82)151(249)197-49-23-26-107(197)144(242)179-88(25-22-48-165-153(161)162)132(230)193-120(78(18)204)148(246)180-94(40-46-116(219)220)135(233)192-118(76(16)202)145(243)168-62-113(214)173-104(64-199)141(239)178-91(37-43-110(157)211)134(232)194-121(79(19)205)149(247)181-95(123(158)221)56-81-27-31-84(207)32-28-81/h27-34,59,67-80,86-107,117-122,198-208H,21-26,35-58,60-66,154H2,1-20H3,(H2,155,209)(H2,156,210)(H2,157,211)(H2,158,221)(H,163,169)(H,166,224)(H,167,225)(H,168,243)(H,170,245)(H,171,212)(H,172,213)(H,173,214)(H,174,227)(H,175,235)(H,176,238)(H,177,240)(H,178,239)(H,179,242)(H,180,246)(H,181,247)(H,182,226)(H,183,229)(H,184,228)(H,185,236)(H,186,244)(H,187,248)(H,188,223)(H,189,237)(H,190,234)(H,191,222)(H,192,233)(H,193,230)(H,194,232)(H,195,231)(H,196,241)(H,215,216)(H,217,218)(H,219,220)(H4,159,160,164)(H4,161,162,165)/t75-,76+,77+,78+,79+,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
OYUUVMBMJKTKSS-HZVNFSEYSA-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