General Information of the Compound
| Compound ID |
CP0957945
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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-[[(4R,10S,16S,19S,22S,25R)-4-[[(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]-10-(3-guanidinopropyl)-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-25-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 |
C153H234N54O43S3
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| Molecular Weight |
3614.091
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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]1CSSC[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/C153H234N54O43S3/c1-10-74(4)117(201-135(237)101(60-115(221)222)196-139(241)107-34-23-52-207(107)148(250)120(78(8)212)204-129(231)91(31-19-48-173-152(164)165)189-145(247)119(77(7)211)203-130(232)93(41-43-114(219)220)186-128(230)94(44-53-251-9)188-136(238)103(68-209)198-133(235)100(58-83-63-169-72-180-83)195-127(229)92(40-42-109(155)214)187-132(234)99(57-82-62-168-71-179-82)192-122(224)75(5)181-125(227)90(30-18-47-172-151(162)163)185-123(225)86(154)67-208)144(246)197-102(59-110(156)215)147(249)206-51-21-33-106(206)140(242)199-105-70-253-252-69-104(137(239)190-95(32-20-49-174-153(166)167)146(248)205-50-22-35-108(205)141(243)200-116(73(2)3)142(244)177-65-112(217)183-89(29-17-46-171-150(160)161)126(228)191-96(121(157)223)54-79-24-12-11-13-25-79)184-113(218)64-176-124(226)88(28-16-45-170-149(158)159)182-111(216)66-178-143(245)118(76(6)210)202-134(236)97(55-80-36-38-84(213)39-37-80)193-131(233)98(194-138(105)240)56-81-61-175-87-27-15-14-26-85(81)87/h11-15,24-27,36-39,61-63,71-78,86,88-108,116-120,175,208-213H,10,16-23,28-35,40-60,64-70,154H2,1-9H3,(H2,155,214)(H2,156,215)(H2,157,223)(H,168,179)(H,169,180)(H,176,226)(H,177,244)(H,178,245)(H,181,227)(H,182,216)(H,183,217)(H,184,218)(H,185,225)(H,186,230)(H,187,234)(H,188,238)(H,189,247)(H,190,239)(H,191,228)(H,192,224)(H,193,233)(H,194,240)(H,195,229)(H,196,241)(H,197,246)(H,198,235)(H,199,242)(H,200,243)(H,201,237)(H,202,236)(H,203,232)(H,204,231)(H,219,220)(H,221,222)(H4,158,159,170)(H4,160,161,171)(H4,162,163,172)(H4,164,165,173)(H4,166,167,174)/t74-,75-,76+,77+,78+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-,118-,119-,120-/m0/s1
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| InChIKey |
ZEIIPPRZOLHEDM-RXESJKARSA-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