General Information of the Compound
| Compound ID |
CP0879680
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Phe), D Arg, Leu, Orn, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C75H95ClN18O14
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| Molecular Weight |
1508.15
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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]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
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| InChI |
InChI=1S/C75H95ClN18O14/c1-42(2)33-54-68(102)88-53-19-11-30-81-65(99)55(35-44-13-5-4-6-14-44)85-62(96)28-27-52(67(101)86-51(66(100)89-54)18-10-31-82-75(78)79)87-72(106)59(39-63(97)83-41-60(64(77)98)93-73(107)61-20-12-32-94(61)74(53)108)92-71(105)58(38-47-15-9-29-80-40-47)91-70(104)57(36-45-22-25-50(76)26-23-45)90-69(103)56(84-43(3)95)37-46-21-24-48-16-7-8-17-49(48)34-46/h4-9,13-17,21-26,29,34,40,42,51-61H,10-12,18-20,27-28,30-33,35-39,41H2,1-3H3,(H2,77,98)(H,81,99)(H,83,97)(H,84,95)(H,85,96)(H,86,101)(H,87,106)(H,88,102)(H,89,100)(H,90,103)(H,91,104)(H,92,105)(H,93,107)(H4,78,79,82)/t51-,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+/m1/s1
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| InChIKey |
WYYXMCNIMGIHSV-SMVALHCVSA-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