General Information of the Compound
| Compound ID |
CP0394891
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| Compound Name |
(4S)-4-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(4R,7S,10S,16S,19S,22S,31R)-4-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-7,10,16,19,22-pentakis(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-31-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C117H170N24O32S2
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| Molecular Weight |
2488.917
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(O)=O)cc1
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| InChI |
InChI=1S/C117H170N24O32S2/c1-16-71-47-74(173-15)36-37-75(71)72-34-32-69(33-35-72)46-84(132-108(163)85(49-96(152)153)133-109(164)86(56-142)134-112(167)97(66(12)144)139-116(172)117(14,50-70-27-21-18-22-28-70)140-113(168)98(67(13)145)138-94(149)55-122-99(154)78(38-39-95(150)151)128-111(166)90-31-24-40-141(90)114(169)76(118)48-73-51-119-60-124-73)107(162)127-77(30-23-29-68-25-19-17-20-26-68)102(157)136-88-58-174-175-59-89(110(165)135-87(57-143)115(170)171)137-106(161)83(45-65(10)11)131-104(159)81(43-63(6)7)126-93(148)54-123-100(155)79(41-61(2)3)129-105(160)82(44-64(8)9)130-103(158)80(42-62(4)5)125-92(147)53-120-91(146)52-121-101(88)156/h17-22,25-28,32-37,47,51,60-67,76-90,97-98,142-145H,16,23-24,29-31,38-46,48-50,52-59,118H2,1-15H3,(H,119,124)(H,120,146)(H,121,156)(H,122,154)(H,123,155)(H,125,147)(H,126,148)(H,127,162)(H,128,166)(H,129,160)(H,130,158)(H,131,159)(H,132,163)(H,133,164)(H,134,167)(H,135,165)(H,136,157)(H,137,161)(H,138,149)(H,139,172)(H,140,168)(H,150,151)(H,152,153)(H,170,171)/t66-,67-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,97+,98+,117+/m1/s1
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| InChIKey |
PNKOCPLZEAOPJE-UVCUMXAYSA-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