General Information of the Compound
| Compound ID |
CP0887495
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| Compound Name |
US8952128, 8
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| Structure |
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| Formula |
C101H133N21O12S2
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| Molecular Weight |
1897.444
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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](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C101H133N21O12S2/c1-60(123)92-100(134)119-82(45-62-30-32-70(124)33-31-62)93(127)107-38-14-11-25-79(112-53-69(113-89(126)59-136-57-65-43-75-73-23-16-28-78-91(73)68(52-111-78)49-87(75)122(3)55-65)20-10-13-37-106-88(125)58-135-56-64-42-74-72-22-15-27-77-90(72)67(51-110-77)48-86(74)121(2)54-64)94(128)114-81(29-17-39-108-101(103)104)95(129)116-83(44-61-18-5-4-6-19-61)97(131)117-84(46-63-34-40-105-41-35-63)98(132)118-85(47-66-50-109-76-24-8-7-21-71(66)76)99(133)115-80(96(130)120-92)26-9-12-36-102/h4-8,15-16,18-19,21-24,27-28,30-35,40-41,50-52,60,64-65,69,74-75,79-87,92,109-112,123-124H,9-14,17,20,25-26,29,36-39,42-49,53-59,102H2,1-3H3,(H,106,125)(H,107,127)(H,113,126)(H,114,128)(H,115,133)(H,116,129)(H,117,131)(H,118,132)(H,119,134)(H,120,130)(H4,103,104,108)/t60-,64-,65-,69+,74-,75-,79-,80+,81+,82+,83+,84+,85-,86-,87-,92+/m1/s1
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| InChIKey |
HIYFAGTUBRCMCS-VSGBWIQQSA-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