General Information of the Compound
| Compound ID |
CP0636383
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-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)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazaheptacontane-1,70-dicarboxylic acid
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| Structure |
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| Formula |
C152H257N41O52
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| Molecular Weight |
3490.963
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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)CCCCCCCCCCCCCCC(=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)N[C@@H](CO)C(=O)NCC(=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/C152H257N41O52/c1-73(2)56-95(178-126(221)81(15)166-123(218)80(14)169-146(241)119(85(19)200)191-143(238)105(70-197)187-139(234)99(60-77(9)10)182-133(228)93(46-50-116(213)214)175-142(237)104(69-196)185-124(219)79(13)165-109(203)42-32-30-28-26-24-22-23-25-27-29-31-33-43-113(207)208)128(223)161-64-110(204)170-89(38-34-52-159-151(154)155)130(225)180-98(59-76(7)8)138(233)186-103(68-195)141(236)168-82(16)125(220)173-91(44-48-114(209)210)131(226)181-97(58-75(5)6)137(232)183-100(62-88-63-158-72-164-88)140(235)174-92(45-49-115(211)212)132(227)179-96(57-74(3)4)136(231)167-83(17)127(222)188-120(86(20)201)148(243)184-101(61-78(11)12)149(244)193-55-37-41-108(193)144(239)176-90(39-35-53-160-152(156)157)134(229)190-121(87(21)202)147(242)177-94(47-51-117(215)216)135(230)189-118(84(18)199)145(240)163-66-111(205)171-102(67-194)129(224)162-65-112(206)172-106(71-198)150(245)192-54-36-40-107(192)122(153)217/h63,72-87,89-108,118-121,194-202H,22-62,64-71H2,1-21H3,(H2,153,217)(H,158,164)(H,161,223)(H,162,224)(H,163,240)(H,165,203)(H,166,218)(H,167,231)(H,168,236)(H,169,241)(H,170,204)(H,171,205)(H,172,206)(H,173,220)(H,174,235)(H,175,237)(H,176,239)(H,177,242)(H,178,221)(H,179,227)(H,180,225)(H,181,226)(H,182,228)(H,183,232)(H,184,243)(H,185,219)(H,186,233)(H,187,234)(H,188,222)(H,189,230)(H,190,229)(H,191,238)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,154,155,159)(H4,156,157,160)/t79-,80-,81-,82-,83-,84+,85+,86+,87+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-/m0/s1
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| InChIKey |
ISOOOILKNZMRMU-YNNVFSJPSA-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