General Information of the Compound
| Compound ID |
CP0916740
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| Compound Name |
Degarelix analogue
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| Structure |
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| Formula |
C80H95ClN18O16
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| Molecular Weight |
1600.203
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| Canonical SMILES |
C#C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C80H95ClN18O16/c1-6-57(69(104)91-58(16-9-10-33-85-44(2)3)78(113)99-34-12-17-66(99)77(112)86-45(4)68(82)103)90-72(107)60(37-49-23-30-56(31-24-49)89-79(83)114)93-74(109)62(38-48-21-28-55(29-22-48)88-70(105)64-41-67(102)98-80(115)97-64)95-76(111)65(43-100)96-75(110)63(40-51-13-11-32-84-42-51)94-73(108)61(36-47-19-26-54(81)27-20-47)92-71(106)59(87-46(5)101)39-50-18-25-52-14-7-8-15-53(52)35-50/h1,7-8,11,13-15,18-32,35,42,44-45,57-66,85,100H,9-10,12,16-17,33-34,36-41,43H2,2-5H3,(H2,82,103)(H,86,112)(H,87,101)(H,88,105)(H,90,107)(H,91,104)(H,92,106)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H3,83,89,114)(H2,97,98,102,115)/t45-,57+,58+,59-,60+,61-,62+,63+,64+,65+,66+/m1/s1
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| InChIKey |
FJVYAKDKXSBGQQ-CEWSKYTCSA-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