General Information of the Compound
| Compound ID |
CP0966477
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| Compound Name |
(4S)-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-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(3S,6R,11R,14S,17S,20S,23S,26S)-11-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(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]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-14-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosan-6-yl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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| Formula |
C154H236N54O43S3
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| Molecular Weight |
3628.118
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[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(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C154H236N54O43S3/c1-11-74(4)117(144(246)190-96(33-21-50-175-154(167)168)147(249)206-51-23-36-109(206)142(244)202-116(73(2)3)143(245)178-65-112(217)183-90(30-18-47-172-151(161)162)127(229)191-97(121(158)223)55-80-25-13-12-14-26-80)201-113(218)66-177-125(227)89(29-17-46-171-150(159)160)185-138(240)106-70-254-253-69-105(139(241)197-103(60-111(157)216)148(250)207-52-22-34-107(207)140(242)182-76(6)123(225)192-99(57-82-62-176-88-28-16-15-27-86(82)88)132(234)194-98(56-81-37-39-85(214)40-38-81)136(238)204-119(78(8)212)146(248)200-106)199-135(237)102(61-115(221)222)196-141(243)108-35-24-53-208(108)149(251)120(79(9)213)205-130(232)92(32-20-49-174-153(165)166)189-145(247)118(77(7)211)203-131(233)94(42-44-114(219)220)186-129(231)95(45-54-252-10)188-137(239)104(68-210)198-134(236)101(59-84-64-170-72-180-84)195-128(230)93(41-43-110(156)215)187-133(235)100(58-83-63-169-71-179-83)193-122(224)75(5)181-126(228)91(31-19-48-173-152(163)164)184-124(226)87(155)67-209/h12-16,25-28,37-40,62-64,71-79,87,89-109,116-120,176,209-214H,11,17-24,29-36,41-61,65-70,155H2,1-10H3,(H2,156,215)(H2,157,216)(H2,158,223)(H,169,179)(H,170,180)(H,177,227)(H,178,245)(H,181,228)(H,182,242)(H,183,217)(H,184,226)(H,185,240)(H,186,231)(H,187,235)(H,188,239)(H,189,247)(H,190,246)(H,191,229)(H,192,225)(H,193,224)(H,194,234)(H,195,230)(H,196,243)(H,197,241)(H,198,236)(H,199,237)(H,200,248)(H,201,218)(H,202,244)(H,203,233)(H,204,238)(H,205,232)(H,219,220)(H,221,222)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)/t74-,75-,76-,77+,78+,79+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,116-,117-,118-,119-,120-/m0/s1
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| InChIKey |
JSSCNZPSTNWIJL-LMINYZSWSA-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