General Information of the Compound
| Compound ID |
CP0447896
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4R,7S,19S,22S,31R)-4-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7,19,22-trimethyl-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]-3-carboxy-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]-4-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C100H135F2N25O31S2
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| Molecular Weight |
2285.454
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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](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC2=O)C(=O)N[C@@H](CO)C(N)=O)cc1
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| InChI |
InChI=1S/C100H135F2N25O31S2/c1-9-56-33-59(158-8)27-28-60(56)57-25-23-55(24-26-57)32-67(91(149)116-65(21-13-18-54-16-11-10-12-17-54)90(148)123-71-46-159-160-47-72(94(152)120-69(44-128)84(104)142)122-87(145)51(4)114-78(136)41-107-74(132)38-106-75(133)39-109-85(143)49(2)115-86(144)50(3)113-77(135)42-108-76(134)40-110-89(71)147)118-92(150)68(35-81(140)141)119-93(151)70(45-129)121-96(154)82(52(5)130)125-99(157)100(7,36-61-62(101)19-14-20-63(61)102)126-97(155)83(53(6)131)124-79(137)43-111-88(146)66(29-30-80(138)139)117-95(153)73-22-15-31-127(73)98(156)64(103)34-58-37-105-48-112-58/h10-12,14,16-17,19-20,23-28,33,37,48-53,64-73,82-83,128-131H,9,13,15,18,21-22,29-32,34-36,38-47,103H2,1-8H3,(H2,104,142)(H,105,112)(H,106,133)(H,107,132)(H,108,134)(H,109,143)(H,110,147)(H,111,146)(H,113,135)(H,114,136)(H,115,144)(H,116,149)(H,117,153)(H,118,150)(H,119,151)(H,120,152)(H,121,154)(H,122,145)(H,123,148)(H,124,137)(H,125,157)(H,126,155)(H,138,139)(H,140,141)/t49-,50-,51-,52+,53+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,100-/m0/s1
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| InChIKey |
JAIYYGHZJIRZIS-LRRYLCFPSA-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