General Information of the Compound
| Compound ID |
CP0952075
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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-((S)-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-yl)carbamoyl)-58-((S)-2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)propanamido)-16-(3-amino-3-oxopropyl)-7-(4-aminobutyl)-49-benzyl-22-(2-carboxyethyl)-40-(carboxymethyl)-28-(4-hydroxybenzyl)-46,52-bis((R)-1-hydroxyethyl)-25-isobutyl-37-isopropyl-10,13,31,34,43-pentamethyl-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-octadecaazahenhexacontanedioic acid
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| Structure |
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| Formula |
C149H226N40O42
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| Molecular Weight |
3249.685
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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](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)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@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[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(N)=O)C(C)C
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| InChI |
InChI=1S/C149H226N40O42/c1-20-76(10)119(146(229)169-82(16)128(211)179-107(63-89-66-159-94-39-28-27-38-92(89)94)139(222)182-103(59-73(4)5)140(223)187-118(75(8)9)145(228)177-96(40-29-31-55-150)131(214)160-68-110(194)171-95(122(154)205)42-33-57-158-149(155)156)188-141(224)105(60-86-34-23-21-24-35-86)183-136(219)101(50-54-115(201)202)176-135(218)97(41-30-32-56-151)173-125(208)79(13)164-123(206)77(11)167-134(217)100(47-51-109(153)193)172-111(195)69-161-133(216)99(49-53-114(199)200)175-137(220)102(58-72(2)3)181-138(221)104(62-88-43-45-91(192)46-44-88)178-127(210)80(14)165-124(207)78(12)168-144(227)117(74(6)7)186-143(226)108(65-116(203)204)180-129(212)83(17)170-147(230)121(85(19)191)189-142(225)106(61-87-36-25-22-26-37-87)184-148(231)120(84(18)190)185-112(196)70-162-132(215)98(48-52-113(197)198)174-126(209)81(15)166-130(213)93(152)64-90-67-157-71-163-90/h21-28,34-39,43-46,66-67,71-85,93,95-108,117-121,159,190-192H,20,29-33,40-42,47-65,68-70,150-152H2,1-19H3,(H2,153,193)(H2,154,205)(H,157,163)(H,160,214)(H,161,216)(H,162,215)(H,164,206)(H,165,207)(H,166,213)(H,167,217)(H,168,227)(H,169,229)(H,170,230)(H,171,194)(H,172,195)(H,173,208)(H,174,209)(H,175,220)(H,176,218)(H,177,228)(H,178,210)(H,179,211)(H,180,212)(H,181,221)(H,182,222)(H,183,219)(H,184,231)(H,185,196)(H,186,226)(H,187,223)(H,188,224)(H,189,225)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H4,155,156,158)/t76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
VWGUDCZFROGMQD-KAQYDFQUSA-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