General Information of the Compound
| Compound ID |
CP0887498
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| Compound Name |
US8952128, 21
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| Structure |
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| Formula |
C86H110N18O13S
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| Molecular Weight |
1636.006
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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](Cc2ccc(O)cc2)NC(=O)CS(=O)(=O)C[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/C86H110N18O13S/c1-52(105)77-85(115)102-70(41-53-17-5-3-6-18-53)78(108)91-35-14-12-24-67(95-48-60(39-55-28-30-61(106)31-29-55)96-75(107)51-118(116,117)50-57-40-64-63-22-15-26-66-76(63)59(47-94-66)45-74(64)104(2)49-57)79(109)97-69(27-16-36-92-86(88)89)80(110)99-71(42-54-19-7-4-8-20-54)82(112)100-72(43-56-32-37-90-38-33-56)83(113)101-73(44-58-46-93-65-23-10-9-21-62(58)65)84(114)98-68(81(111)103-77)25-11-13-34-87/h3-10,15,17-23,26,28-33,37-38,46-47,52,57,60,64,67-74,77,93-95,105-106H,11-14,16,24-25,27,34-36,39-45,48-51,87H2,1-2H3,(H,91,108)(H,96,107)(H,97,109)(H,98,114)(H,99,110)(H,100,112)(H,101,113)(H,102,115)(H,103,111)(H4,88,89,92)/t52-,57-,60+,64-,67-,68+,69+,70+,71+,72+,73-,74-,77+/m1/s1
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| InChIKey |
SBZRVZDPNGGKPV-BGUUXQBZSA-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