General Information of the Compound
| Compound ID |
CP0957986
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| Compound Name |
(4S)-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(4R,7S,10S,16S,22S,25R)-4-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-7,16-bis(3-guanidinopropyl)-22-[(1R)-1-hydroxyethyl]-10-[(1S)-1-methylpropyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-yl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoic acid
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| Formula |
C148H234N54O42S3
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| Molecular Weight |
3538.037
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C148H234N54O42S3/c1-13-70(5)111-139(240)184-87(34-23-46-168-147(159)160)123(224)193-99(133(234)196-110(69(3)4)137(238)172-60-106(211)179-85(32-21-44-166-145(155)156)122(223)186-92(116(152)217)51-77-27-16-15-17-28-77)65-246-247-66-100(134(235)198-113(74(9)205)138(239)173-61-105(210)178-84(31-20-43-165-144(153)154)120(221)171-62-107(212)195-111)194-128(229)93(52-78-57-170-83-30-19-18-29-81(78)83)187-118(219)73(8)177-135(236)101-36-25-48-201(101)142(243)97(55-104(151)209)191-140(241)112(71(6)14-2)197-131(232)96(56-109(215)216)190-136(237)102-37-26-49-202(102)143(244)115(76(11)207)200-126(227)88(35-24-47-169-148(161)162)185-141(242)114(75(10)206)199-127(228)90(39-41-108(213)214)181-125(226)91(42-50-245-12)183-132(233)98(64-204)192-130(231)95(54-80-59-164-68-175-80)189-124(225)89(38-40-103(150)208)182-129(230)94(53-79-58-163-67-174-79)188-117(218)72(7)176-121(222)86(33-22-45-167-146(157)158)180-119(220)82(149)63-203/h15-19,27-30,57-59,67-76,82,84-102,110-115,170,203-207H,13-14,20-26,31-56,60-66,149H2,1-12H3,(H2,150,208)(H2,151,209)(H2,152,217)(H,163,174)(H,164,175)(H,171,221)(H,172,238)(H,173,239)(H,176,222)(H,177,236)(H,178,210)(H,179,211)(H,180,220)(H,181,226)(H,182,230)(H,183,233)(H,184,240)(H,185,242)(H,186,223)(H,187,219)(H,188,218)(H,189,225)(H,190,237)(H,191,241)(H,192,231)(H,193,224)(H,194,229)(H,195,212)(H,196,234)(H,197,232)(H,198,235)(H,199,228)(H,200,227)(H,213,214)(H,215,216)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/t70-,71-,72-,73-,74+,75+,76+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-,113-,114-,115-/m0/s1
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| InChIKey |
HAYWJEZMICCTIU-XMJZAQSYSA-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