General Information of the Compound
| Compound ID |
CP0968271
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| Compound Name |
2-[(3S,6S,9S,12R,17R,20S,23S,26S)-12-[[(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]-17-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(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]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6-(3-guanidinopropyl)-3,9-bis[(1R)-1-hydroxyethyl]-20-[(1S)-1-methylpropyl]-2,5,8,11,19,22,25-heptaoxo-14,15-dithia-1,4,7,10,18,21,24-heptazabicyclo[24.3.0]nonacosan-23-yl]acetic acid
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| Formula |
C153H237N53O40S3
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| Molecular Weight |
3555.111
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](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(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)[C@@H](C)O)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/C153H237N53O40S3/c1-13-75(5)116(143(241)188-97(36-24-51-173-153(165)166)146(244)204-52-26-39-109(204)140(238)199-115(74(3)4)141(239)176-65-112(215)183-92(33-21-48-170-150(159)160)127(225)189-98(121(156)219)56-82-28-16-15-17-29-82)198-113(216)67-175-125(223)91(32-20-47-169-149(157)158)182-111(214)66-177-142(240)118(79(9)209)201-134(232)99(57-83-40-42-87(212)43-41-83)192-131(229)100(58-84-62-174-90-31-19-18-30-88(84)90)190-123(221)78(8)181-138(236)107-37-25-53-205(107)147(245)106-71-249-248-70-105(137(235)202-119(80(10)210)145(243)187-94(35-23-50-172-152(163)164)130(228)203-120(81(11)211)148(246)206-54-27-38-108(206)139(237)194-103(61-114(217)218)135(233)200-117(76(6)14-2)144(242)197-106)196-129(227)96(46-55-247-12)186-136(234)104(69-208)195-133(231)102(60-86-64-168-73-179-86)193-128(226)95(44-45-110(155)213)185-132(230)101(59-85-63-167-72-178-85)191-122(220)77(7)180-126(224)93(34-22-49-171-151(161)162)184-124(222)89(154)68-207/h15-19,28-31,40-43,62-64,72-81,89,91-109,115-120,174,207-212H,13-14,20-27,32-39,44-61,65-71,154H2,1-12H3,(H2,155,213)(H2,156,219)(H,167,178)(H,168,179)(H,175,223)(H,176,239)(H,177,240)(H,180,224)(H,181,236)(H,182,214)(H,183,215)(H,184,222)(H,185,230)(H,186,234)(H,187,243)(H,188,241)(H,189,225)(H,190,221)(H,191,220)(H,192,229)(H,193,226)(H,194,237)(H,195,231)(H,196,227)(H,197,242)(H,198,216)(H,199,238)(H,200,233)(H,201,232)(H,202,235)(H,203,228)(H,217,218)(H4,157,158,169)(H4,159,160,170)(H4,161,162,171)(H4,163,164,172)(H4,165,166,173)/t75-,76-,77-,78-,79+,80+,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-,119-,120-/m0/s1
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| InChIKey |
OYAVTEFDXWVCCE-ISEHQYDZSA-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