General Information of the Compound
| Compound ID |
CP0384932
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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]-6,9,12,15,18,21,24,27,30-nonaoxo-7,10,16,19,22-penta(propan-2-yl)-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]-3-(2,6-difluorophenyl)-2-methyl-1-oxopropan-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 |
C112H158F2N24O32S2
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| Molecular Weight |
2454.762
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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)(Cc2c(F)cccc2F)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](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC2=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(O)=O)cc1
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| InChI |
InChI=1S/C112H158F2N24O32S2/c1-16-63-40-66(170-15)34-35-67(63)64-32-30-62(31-33-64)39-74(124-98(155)75(42-86(149)150)125-99(156)76(49-139)126-107(164)92(59(12)141)136-111(169)112(14,43-68-69(113)26-21-27-70(68)114)137-108(165)93(60(13)142)132-84(146)47-119-94(151)73(36-37-85(147)148)123-101(158)80-29-22-38-138(80)109(166)71(115)41-65-44-116-53-121-65)97(154)122-72(28-20-25-61-23-18-17-19-24-61)96(153)128-78-51-171-172-52-79(100(157)127-77(50-140)110(167)168)129-103(160)90(57(8)9)134-104(161)89(56(6)7)131-83(145)48-120-102(159)87(54(2)3)133-106(163)91(58(10)11)135-105(162)88(55(4)5)130-82(144)46-117-81(143)45-118-95(78)152/h17-19,21,23-24,26-27,30-35,40,44,53-60,71-80,87-93,139-142H,16,20,22,25,28-29,36-39,41-43,45-52,115H2,1-15H3,(H,116,121)(H,117,143)(H,118,152)(H,119,151)(H,120,159)(H,122,154)(H,123,158)(H,124,155)(H,125,156)(H,126,164)(H,127,157)(H,128,153)(H,129,160)(H,130,144)(H,131,145)(H,132,146)(H,133,163)(H,134,161)(H,135,162)(H,136,169)(H,137,165)(H,147,148)(H,149,150)(H,167,168)/t59-,60-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,87+,88+,89+,90+,91+,92+,93+,112+/m1/s1
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| InChIKey |
OFARABUQMYADPK-UAMWSIFESA-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