General Information of the Compound
| Compound ID |
CP0930839
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| Compound Name |
US8952128, 39
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| Structure |
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| Formula |
C96H123FN18O9S2
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| Molecular Weight |
1756.289
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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](N(CCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCSC[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/C96H123FN18O9S2/c1-58(116)87-95(124)111-78(47-61-32-34-67(97)35-33-61)88(117)101-37-15-13-31-82(115(39-41-125-56-62-43-71-69-24-16-28-74-85(69)65(52-104-74)49-83(71)113(2)54-62)40-42-126-57-63-44-72-70-25-17-29-75-86(70)66(53-105-75)50-84(72)114(3)55-63)94(123)107-77(30-18-38-102-96(99)100)89(118)108-79(45-59-19-6-4-7-20-59)91(120)109-80(46-60-21-8-5-9-22-60)92(121)110-81(48-64-51-103-73-26-11-10-23-68(64)73)93(122)106-76(90(119)112-87)27-12-14-36-98/h4-11,16-17,19-26,28-29,32-35,51-53,58,62-63,71-72,76-84,87,103-105,116H,12-15,18,27,30-31,36-50,54-57,98H2,1-3H3,(H,101,117)(H,106,122)(H,107,123)(H,108,118)(H,109,120)(H,110,121)(H,111,124)(H,112,119)(H4,99,100,102)/t58-,62-,63-,71-,72-,76+,77+,78+,79+,80+,81-,82-,83-,84-,87+/m1/s1
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| InChIKey |
QUQFXVLPNVKYNB-QXRKNLDISA-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