General Information of the Compound
| Compound ID |
CP0636379
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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)-58-amino-4-((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)-13,49-bis(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-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontane-1,61-dioic acid
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| Structure |
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| Formula |
C141H236N42O52
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| Molecular Weight |
3351.681
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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](N)CCC(=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/C141H236N42O52/c1-61(2)44-84(168-113(209)68(14)155-111(207)67(13)159-135(231)107(73(19)190)181-132(228)94(58-187)177-128(224)88(48-65(9)10)172-122(218)82(33-38-104(202)203)165-131(227)93(57-186)175-114(210)69(15)156-116(212)77(142)30-35-101(196)197)117(213)151-52-98(193)160-78(26-22-40-149-140(144)145)119(215)170-87(47-64(7)8)127(223)176-92(56-185)130(226)158-70(16)112(208)163-80(31-36-102(198)199)120(216)171-86(46-63(5)6)126(222)173-89(50-76-51-148-60-154-76)129(225)164-81(32-37-103(200)201)121(217)169-85(45-62(3)4)125(221)157-71(17)115(211)178-108(74(20)191)137(233)174-90(49-66(11)12)138(234)183-43-25-29-97(183)133(229)166-79(27-23-41-150-141(146)147)123(219)180-109(75(21)192)136(232)167-83(34-39-105(204)205)124(220)179-106(72(18)189)134(230)153-54-99(194)161-91(55-184)118(214)152-53-100(195)162-95(59-188)139(235)182-42-24-28-96(182)110(143)206/h51,60-75,77-97,106-109,184-192H,22-50,52-59,142H2,1-21H3,(H2,143,206)(H,148,154)(H,151,213)(H,152,214)(H,153,230)(H,155,207)(H,156,212)(H,157,221)(H,158,226)(H,159,231)(H,160,193)(H,161,194)(H,162,195)(H,163,208)(H,164,225)(H,165,227)(H,166,229)(H,167,232)(H,168,209)(H,169,217)(H,170,215)(H,171,216)(H,172,218)(H,173,222)(H,174,233)(H,175,210)(H,176,223)(H,177,224)(H,178,211)(H,179,220)(H,180,219)(H,181,228)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H4,144,145,149)(H4,146,147,150)/t67-,68-,69-,70-,71-,72+,73+,74+,75+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,106-,107-,108-,109-/m0/s1
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| InChIKey |
PXQJZXFGDRBART-WXRHRKEESA-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