General Information of the Compound
| Compound ID |
CP0878240
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| Compound Name |
DiCyclo (4-10/5-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu, D Nal, Leu, Lys, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C74H87ClN14O13
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| Molecular Weight |
1416.048
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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]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](CC(C)C)C(=O)N2
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| InChI |
InChI=1S/C74H87ClN14O13/c1-42(2)32-55-67(95)82-54-17-8-9-30-78-63(91)28-27-53(66(94)84-58(70(98)83-55)37-46-20-24-49-14-5-7-16-51(49)34-46)81-72(100)60(39-64(92)79-41-61(65(76)93)88-73(101)62-18-11-31-89(62)74(54)102)87-71(99)59(38-47-12-10-29-77-40-47)86-69(97)57(35-44-21-25-52(75)26-22-44)85-68(96)56(80-43(3)90)36-45-19-23-48-13-4-6-15-50(48)33-45/h4-7,10,12-16,19-26,29,33-34,40,42,53-62H,8-9,11,17-18,27-28,30-32,35-39,41H2,1-3H3,(H2,76,93)(H,78,91)(H,79,92)(H,80,90)(H,81,100)(H,82,95)(H,83,98)(H,84,94)(H,85,96)(H,86,97)(H,87,99)(H,88,101)/t53-,54-,55-,56+,57+,58+,59+,60-,61-,62-/m0/s1
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| InChIKey |
QDJKOACRBRTXFL-YVCJCIKUSA-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