General Information of the Compound
| Compound ID |
CP0957613
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| Compound Name |
US8952128, 9
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| Structure |
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| Formula |
C101H133N21O11S2
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| Molecular Weight |
1881.445
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@H](CCCCNC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C101H133N21O11S2/c1-61(123)92-100(133)119-82(45-62-21-6-4-7-22-62)93(126)107-39-17-14-30-79(112-54-70(113-89(125)60-135-58-66-44-75-73-28-19-33-78-91(73)69(53-111-78)50-87(75)122(3)56-66)25-13-16-38-106-88(124)59-134-57-65-43-74-72-27-18-32-77-90(72)68(52-110-77)49-86(74)121(2)55-65)94(127)114-81(34-20-40-108-101(103)104)95(128)116-83(46-63-23-8-5-9-24-63)97(130)117-84(47-64-35-41-105-42-36-64)98(131)118-85(48-67-51-109-76-29-11-10-26-71(67)76)99(132)115-80(96(129)120-92)31-12-15-37-102/h4-11,18-19,21-24,26-29,32-33,35-36,41-42,51-53,61,65-66,70,74-75,79-87,92,109-112,123H,12-17,20,25,30-31,34,37-40,43-50,54-60,102H2,1-3H3,(H,106,124)(H,107,126)(H,113,125)(H,114,127)(H,115,132)(H,116,128)(H,117,130)(H,118,131)(H,119,133)(H,120,129)(H4,103,104,108)/t61-,65-,66-,70+,74-,75-,79-,80+,81+,82+,83+,84+,85-,86-,87-,92+/m1/s1
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| InChIKey |
MCDAEUYVUVDWKX-JXHJALMBSA-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