General Information of the Compound
| Compound ID |
CP0846329
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| Compound Name |
Degarelix analogue
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| Structure |
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| Formula |
C84H103ClN18O18
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| Molecular Weight |
1688.309
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| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN[C@H](C(=O)O)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C84H103ClN18O18/c1-45(2)34-59(73(109)99-66(43-89-70(82(118)119)54-14-6-5-7-15-54)81(117)103-33-11-17-68(103)80(116)90-46(3)71(86)107)94-75(111)62(37-50-23-30-58(31-24-50)93-83(87)120)96-77(113)63(38-49-21-28-57(29-22-49)92-72(108)65-41-69(106)102-84(121)101-65)98-79(115)67(44-104)100-78(114)64(40-52-12-10-32-88-42-52)97-76(112)61(36-48-19-26-56(85)27-20-48)95-74(110)60(91-47(4)105)39-51-18-25-53-13-8-9-16-55(53)35-51/h8-10,12-13,16,18-32,35,42,45-46,54,59-68,70,89,104H,5-7,11,14-15,17,33-34,36-41,43-44H2,1-4H3,(H2,86,107)(H,90,116)(H,91,105)(H,92,108)(H,94,111)(H,95,110)(H,96,113)(H,97,112)(H,98,115)(H,99,109)(H,100,114)(H,118,119)(H3,87,93,120)(H2,101,102,106,121)/t46-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,70+/m1/s1
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| InChIKey |
RRLYBCHOYFBLBP-RDTBQQMRSA-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