General Information of the Compound
| Compound ID |
CP0960788
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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-[[(3R,9S,15S,18S,21S,24R)-3-[[(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]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]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 |
C161H248N56O45S3
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| Molecular Weight |
3784.303
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=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](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)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)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=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)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C161H248N56O45S3/c1-10-80(4)125(211-143(249)107(64-123(233)234)206-147(253)113-36-25-56-217(113)156(262)128(84(8)222)214-137(243)97(33-21-52-183-160(172)173)199-153(259)127(83(7)221)213-138(244)99(43-45-122(231)232)196-136(242)100(46-57-263-9)198-144(250)109(72-219)208-141(247)106(62-89-67-177-78-190-89)205-135(241)98(42-44-115(163)224)197-140(246)105(61-88-66-176-77-189-88)202-130(236)81(5)191-133(239)96(32-20-51-182-159(170)171)195-131(237)92(162)71-218)152(258)207-108(63-116(164)225)155(261)216-55-23-35-112(216)148(254)209-111-74-265-76-121(230)179-48-17-16-47-178-120(229)75-264-73-110(145(251)200-101(34-22-53-184-161(174)175)154(260)215-54-24-37-114(215)149(255)210-124(79(2)3)150(256)187-69-118(227)193-95(31-19-50-181-158(168)169)134(240)201-102(129(165)235)58-85-26-12-11-13-27-85)194-119(228)68-186-132(238)94(30-18-49-180-157(166)167)192-117(226)70-188-151(257)126(82(6)220)212-142(248)103(59-86-38-40-90(223)41-39-86)203-139(245)104(204-146(111)252)60-87-65-185-93-29-15-14-28-91(87)93/h11-15,26-29,38-41,65-67,77-84,92,94-114,124-128,185,218-223H,10,16-25,30-37,42-64,68-76,162H2,1-9H3,(H2,163,224)(H2,164,225)(H2,165,235)(H,176,189)(H,177,190)(H,178,229)(H,179,230)(H,186,238)(H,187,256)(H,188,257)(H,191,239)(H,192,226)(H,193,227)(H,194,228)(H,195,237)(H,196,242)(H,197,246)(H,198,250)(H,199,259)(H,200,251)(H,201,240)(H,202,236)(H,203,245)(H,204,252)(H,205,241)(H,206,253)(H,207,258)(H,208,247)(H,209,254)(H,210,255)(H,211,249)(H,212,248)(H,213,244)(H,214,243)(H,231,232)(H,233,234)(H4,166,167,180)(H4,168,169,181)(H4,170,171,182)(H4,172,173,183)(H4,174,175,184)/t80-,81-,82+,83+,84+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
KKHBTXFKUIFQOL-YLLHCLKSSA-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