General Information of the Compound
| Compound ID |
CP0960072
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| Compound Name |
US8952128, 47
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| Structure |
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| Formula |
C102H133FN20O11S2
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| Molecular Weight |
1898.447
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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](Cc2ccccc2)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(F)cc2)NC1=O
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| InChI |
InChI=1S/C102H133FN20O11S2/c1-61(124)93-101(134)120-83(47-64-35-37-70(103)38-36-64)94(127)108-41-17-14-30-80(113-54-71(114-90(126)60-136-58-66-44-76-74-28-19-33-79-92(74)69(53-112-79)50-88(76)123(3)56-66)25-13-16-40-107-89(125)59-135-57-65-43-75-73-27-18-32-78-91(73)68(52-111-78)49-87(75)122(2)55-65)95(128)115-82(34-20-42-109-102(105)106)96(129)117-84(45-62-21-6-4-7-22-62)98(131)118-85(46-63-23-8-5-9-24-63)99(132)119-86(48-67-51-110-77-29-11-10-26-72(67)77)100(133)116-81(97(130)121-93)31-12-15-39-104/h4-11,18-19,21-24,26-29,32-33,35-38,51-53,61,65-66,71,75-76,80-88,93,110-113,124H,12-17,20,25,30-31,34,39-50,54-60,104H2,1-3H3,(H,107,125)(H,108,127)(H,114,126)(H,115,128)(H,116,133)(H,117,129)(H,118,131)(H,119,132)(H,120,134)(H,121,130)(H4,105,106,109)/t61-,65-,66-,71+,75-,76-,80-,81+,82+,83+,84+,85+,86-,87-,88-,93+/m1/s1
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| InChIKey |
JQYQPEJUUNSONE-AMRODCSASA-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