General Information of the Compound
| Compound ID |
CP0873021
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| Compound Name |
2,2',2''-(10-(2-(2-(4-((5S,8S,11S,17S,20S,23S,26S,29S,35S,38S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-(2-amino-2-oxoethyl)-26-(3-amino-3-oxopropyl)-38-((S)-5-amino-5-oxo-2-((S)-pyrrolidine-2-carboxamido)pentanamido)-5-carbamoyl-8,35-diisobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-2-thia-6,9,12,15,18,21,24,27,30,33,36-undecaazadotetracontan-42-ylcarbamoyl)phenylamino)-2-oxoethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C96H146N28O26S
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| Molecular Weight |
2140.461
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C96H146N28O26S/c1-53(2)38-68(117-89(143)65(114-90(144)66(22-24-73(97)125)115-88(142)64-17-13-28-102-64)16-11-12-27-103-86(140)57-18-20-59(21-19-57)110-76(128)45-105-79(131)48-121-29-31-122(49-80(132)133)33-35-124(51-82(136)137)36-34-123(32-30-121)50-81(134)135)87(141)106-46-77(129)112-72(42-75(99)127)95(149)116-67(23-25-74(98)126)91(145)119-70(40-58-43-104-62-15-10-9-14-61(58)62)92(146)109-56(7)85(139)120-83(55(5)6)96(150)107-47-78(130)111-71(41-60-44-101-52-108-60)94(148)118-69(39-54(3)4)93(147)113-63(84(100)138)26-37-151-8/h9-10,14-15,18-21,43-44,52-56,63-72,83,102,104H,11-13,16-17,22-42,45-51H2,1-8H3,(H2,97,125)(H2,98,126)(H2,99,127)(H2,100,138)(H,101,108)(H,103,140)(H,105,131)(H,106,141)(H,107,150)(H,109,146)(H,110,128)(H,111,130)(H,112,129)(H,113,147)(H,114,144)(H,115,142)(H,116,149)(H,117,143)(H,118,148)(H,119,145)(H,120,139)(H,132,133)(H,134,135)(H,136,137)/t56-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,83-/m0/s1
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| InChIKey |
PSTBJBXHMDHSGA-CNAULLROSA-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