General Information of the Compound
| Compound ID |
CP0636264
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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-((2S,3R)-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)-3-hydroxy-1-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-49-((S)-2-((S)-2-aminopropanamido)-3-hydroxypropanamido)-13,19-bis(2-carboxyethyl)-25-(3-guanidinopropyl)-40,43-bis((R)-1-hydroxyethyl)-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 |
C144H243N41O51
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| Molecular Weight |
3364.764
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| Canonical SMILES |
CC(C)C[C@H](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](CCC(=O)O)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(=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)[C@@H](C)O
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| InChI |
InChI=1S/C144H243N41O51/c1-61(2)48-87(172-135(229)105(67(13)14)177-117(211)70(17)159-136(230)108(73(20)189)182-139(233)111(76(23)192)180-130(224)91(52-65(9)10)170-123(217)85(37-42-103(204)205)164-131(225)94(59-186)174-115(209)68(15)145)118(212)154-56-97(195)160-80(30-26-44-152-143(147)148)120(214)167-88(49-62(3)4)126(220)162-82(34-39-100(198)199)119(213)158-69(16)116(210)161-83(35-40-101(200)201)121(215)168-89(50-63(5)6)127(221)171-92(54-79-55-151-60-157-79)128(222)163-84(36-41-102(202)203)122(216)169-90(51-64(7)8)129(223)181-112(77(24)193)140(234)183-110(75(22)191)138(232)173-93(53-66(11)12)141(235)185-47-29-33-96(185)132(226)165-81(31-27-45-153-144(149)150)124(218)179-109(74(21)190)137(231)166-86(38-43-104(206)207)125(219)178-107(72(19)188)134(228)156-57-98(196)175-106(71(18)187)133(227)155-58-99(197)176-113(78(25)194)142(236)184-46-28-32-95(184)114(146)208/h55,60-78,80-96,105-113,186-194H,26-54,56-59,145H2,1-25H3,(H2,146,208)(H,151,157)(H,154,212)(H,155,227)(H,156,228)(H,158,213)(H,159,230)(H,160,195)(H,161,210)(H,162,220)(H,163,222)(H,164,225)(H,165,226)(H,166,231)(H,167,214)(H,168,215)(H,169,216)(H,170,217)(H,171,221)(H,172,229)(H,173,232)(H,174,209)(H,175,196)(H,176,197)(H,177,211)(H,178,219)(H,179,218)(H,180,224)(H,181,223)(H,182,233)(H,183,234)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,147,148,152)(H4,149,150,153)/t68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1
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| InChIKey |
QCNPKRHMKSULIF-XAAPULRGSA-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