General Information of the Compound
| Compound ID |
CP0857878
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Phe), D Cit, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C74H92ClN17O15
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| Molecular Weight |
1495.107
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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]2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
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| InChI |
InChI=1S/C74H92ClN17O15/c1-41(2)32-53-67(100)86-52-27-30-79-64(97)54(34-43-12-5-4-6-13-43)83-61(94)26-25-51(66(99)84-50(65(98)87-53)17-10-29-80-74(77)107)85-71(104)58(38-62(95)81-40-59(63(76)96)91-72(105)60-18-11-31-92(60)73(52)106)90-70(103)57(37-46-14-9-28-78-39-46)89-69(102)56(35-44-20-23-49(75)24-21-44)88-68(101)55(82-42(3)93)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,96)(H,79,97)(H,81,95)(H,82,93)(H,83,94)(H,84,99)(H,85,104)(H,86,100)(H,87,98)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H3,77,80,107)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
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| InChIKey |
ILDZFBZWKRDGET-XPXMVXLFSA-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