General Information of the Compound
| Compound ID |
CP0636378
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S)-7-((1H-imidazol-5-yl)methyl)-4-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15,21-tris((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-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)-49-((S)-2-((S)-2-aminopropanamido)-3-hydroxypropanamido)-13-(2-carboxyethyl)-25-(3-guanidinopropyl)-40,43-bis((R)-1-hydroxyethyl)-19-(hydroxymethyl)-10,22,31,46-tetraisobutyl-34-isopropyl-16,37-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaazadopentacontane-1,52-dioic acid
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| Structure |
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| Formula |
C141H239N41O49
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| Molecular Weight |
3292.701
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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](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[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)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C141H239N41O49/c1-60(2)46-85(169-133(225)103(66(13)14)175-114(206)70(18)157-134(226)106(73(21)187)180-137(229)109(76(24)190)179-127(219)89(50-64(9)10)167-120(212)83(36-40-101(199)200)161-129(221)93(58-184)171-112(204)67(15)142)116(208)151-54-96(192)158-79(30-26-42-149-140(144)145)117(209)165-88(49-63(7)8)125(217)172-92(57-183)128(220)156-68(16)113(205)159-81(34-38-99(195)196)118(210)166-87(48-62(5)6)124(216)168-90(52-78-53-148-59-154-78)126(218)160-82(35-39-100(197)198)119(211)164-86(47-61(3)4)123(215)155-69(17)115(207)176-107(74(22)188)136(228)170-91(51-65(11)12)138(230)182-45-29-33-95(182)130(222)162-80(31-27-43-150-141(146)147)121(213)178-108(75(23)189)135(227)163-84(37-41-102(201)202)122(214)177-105(72(20)186)132(224)153-55-97(193)173-104(71(19)185)131(223)152-56-98(194)174-110(77(25)191)139(231)181-44-28-32-94(181)111(143)203/h53,59-77,79-95,103-110,183-191H,26-52,54-58,142H2,1-25H3,(H2,143,203)(H,148,154)(H,151,208)(H,152,223)(H,153,224)(H,155,215)(H,156,220)(H,157,226)(H,158,192)(H,159,205)(H,160,218)(H,161,221)(H,162,222)(H,163,227)(H,164,211)(H,165,209)(H,166,210)(H,167,212)(H,168,216)(H,169,225)(H,170,228)(H,171,204)(H,172,217)(H,173,193)(H,174,194)(H,175,206)(H,176,207)(H,177,214)(H,178,213)(H,179,219)(H,180,229)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H4,144,145,149)(H4,146,147,150)/t67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1
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| InChIKey |
SRFFJWSOLVGZHE-OCHFAZCCSA-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