General Information of the Compound
| Compound ID |
CP0957992
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| Compound Name |
2-[(3S,6S,9S,12R,27R,30S,33S,36S)-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]-27-[(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]-30-[(1S)-1-methylpropyl]-2,5,8,11,16,23,29,32,35-nonaoxo-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-33-yl]acetic acid
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| Formula |
C161H251N55O42S3
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| Molecular Weight |
3725.323
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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]1CSCC(=O)NCCCCNC(=O)CSC[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/C161H251N55O42S3/c1-13-81(5)124(151(253)198-103(38-26-55-183-161(173)174)154(256)214-56-28-41-115(214)148(250)209-123(80(3)4)149(251)186-69-118(225)193-98(35-23-52-180-158(167)168)135(237)199-104(129(164)231)60-88-30-16-15-17-31-88)208-119(226)71-185-133(235)97(34-22-51-179-157(165)166)192-117(224)70-187-150(252)126(85(9)219)211-142(244)105(61-89-42-44-93(222)45-43-89)202-139(241)106(62-90-66-184-96-33-19-18-32-94(90)96)200-131(233)84(8)191-146(248)113-39-27-57-215(113)155(257)112-75-261-77-121(228)178-50-21-20-49-177-120(227)76-260-74-111(145(247)212-127(86(10)220)153(255)197-100(37-25-54-182-160(171)172)138(240)213-128(87(11)221)156(258)216-58-29-40-114(216)147(249)204-109(65-122(229)230)143(245)210-125(82(6)14-2)152(254)207-112)206-137(239)102(48-59-259-12)196-144(246)110(73-218)205-141(243)108(64-92-68-176-79-189-92)203-136(238)101(46-47-116(163)223)195-140(242)107(63-91-67-175-78-188-91)201-130(232)83(7)190-134(236)99(36-24-53-181-159(169)170)194-132(234)95(162)72-217/h15-19,30-33,42-45,66-68,78-87,95,97-115,123-128,184,217-222H,13-14,20-29,34-41,46-65,69-77,162H2,1-12H3,(H2,163,223)(H2,164,231)(H,175,188)(H,176,189)(H,177,227)(H,178,228)(H,185,235)(H,186,251)(H,187,252)(H,190,236)(H,191,248)(H,192,224)(H,193,225)(H,194,234)(H,195,242)(H,196,246)(H,197,255)(H,198,253)(H,199,237)(H,200,233)(H,201,232)(H,202,241)(H,203,238)(H,204,249)(H,205,243)(H,206,239)(H,207,254)(H,208,226)(H,209,250)(H,210,245)(H,211,244)(H,212,247)(H,213,240)(H,229,230)(H4,165,166,179)(H4,167,168,180)(H4,169,170,181)(H4,171,172,182)(H4,173,174,183)/t81-,82-,83-,84-,85+,86+,87+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
XYATVMLCTFMJEP-FRMBUGDJSA-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