General Information of the Compound
| Compound ID |
CP0691256
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| Compound Name |
(4S,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,58S)-4-((6S,12S,15S,18S,21S,24S,27S,30S)-21-((1H-indol-3-yl)methyl)-1-amino-12-(4-aminobutyl)-27-sec-butyl-6-carbamoyl-1-imino-18-isobutyl-15-isopropyl-24-methyl-8,11,14,17,20,23,26,29-octaoxo-31-phenyl-2,7,10,13,16,19,22,25,28-nonaazahentriacontan-30-ylcarbamoyl)-58-((S)-3-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)butanamido)-16-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-49-benzyl-22-(2-carboxyethyl)-40-(carboxymethyl)-28-(4-hydroxybenzyl)-46,52-bis((R)-1-hydroxyethyl)-31,34,43-tris(hydroxymethyl)-25-isobutyl-37-isopropyl-10,13-dimethyl-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 |
C150H227N39O46
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| Molecular Weight |
3312.693
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| Canonical SMILES |
CC[C@@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C
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| InChI |
InChI=1S/C150H227N39O46/c1-17-77(10)121(146(231)167-81(14)126(211)175-105(61-87-64-159-92-36-25-24-35-90(87)92)136(221)177-101(56-74(4)5)137(222)186-119(75(6)7)144(229)174-93(37-26-28-52-151)128(213)160-67-113(199)170-99(149(234)235)39-30-54-158-150(155)156)188-138(223)103(58-84-31-20-18-21-32-84)178-133(218)98(47-51-117(205)206)173-132(217)94(38-27-29-53-152)171-125(210)80(13)165-124(209)79(12)166-131(216)97(44-48-110(154)196)169-112(198)66-161-130(215)96(46-50-116(203)204)172-134(219)100(55-73(2)3)176-135(220)102(60-86-40-42-89(195)43-41-86)179-141(226)107(69-190)182-143(228)109(71-192)183-145(230)120(76(8)9)187-140(225)106(63-118(207)208)180-142(227)108(70-191)184-148(233)123(83(16)194)189-139(224)104(59-85-33-22-19-23-34-85)181-147(232)122(82(15)193)185-114(200)68-162-129(214)95(45-49-115(201)202)168-111(197)57-78(11)164-127(212)91(153)62-88-65-157-72-163-88/h18-25,31-36,40-43,64-65,72-83,91,93-109,119-123,159,190-195H,17,26-30,37-39,44-63,66-71,151-153H2,1-16H3,(H2,154,196)(H,157,163)(H,160,213)(H,161,215)(H,162,214)(H,164,212)(H,165,209)(H,166,216)(H,167,231)(H,168,197)(H,169,198)(H,170,199)(H,171,210)(H,172,219)(H,173,217)(H,174,229)(H,175,211)(H,176,220)(H,177,221)(H,178,218)(H,179,226)(H,180,227)(H,181,232)(H,182,228)(H,183,230)(H,184,233)(H,185,200)(H,186,222)(H,187,225)(H,188,223)(H,189,224)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,234,235)(H4,155,156,158)/t77-,78+,79+,80+,81-,82-,83-,91+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,119+,120+,121-,122+,123+/m1/s1
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| InChIKey |
XOTRNJSSVJESBS-WNFZLJCCSA-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