General Information of the Compound
| Compound ID |
CP0919896
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| Compound Name |
Cyclo (4-10) [Ac-Delta Pro, D Fpa, D Trp, Asp, MeTyr, D Nal, Leu, Lys, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C74H91FN14O13
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| Molecular Weight |
1403.625
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| Canonical SMILES |
CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@](C)(Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C74H91FN14O13/c1-42(2)33-55-65(94)80-54(17-9-10-30-76)72(101)89-32-12-19-62(89)71(100)85-60(64(77)93)41-79-63(92)38-59(69(98)87-74(4,39-45-23-28-51(91)29-24-45)73(102)86-57(67(96)81-55)36-46-20-25-47-13-5-6-14-48(47)34-46)83-68(97)58(37-49-40-78-53-16-8-7-15-52(49)53)82-66(95)56(35-44-21-26-50(75)27-22-44)84-70(99)61-18-11-31-88(61)43(3)90/h5-8,13-16,20-29,34,40,42,54-62,78,91H,9-12,17-19,30-33,35-39,41,76H2,1-4H3,(H2,77,93)(H,79,92)(H,80,94)(H,81,96)(H,82,95)(H,83,97)(H,84,99)(H,85,100)(H,86,102)(H,87,98)/t54-,55-,56+,57+,58+,59-,60-,61-,62-,74-/m0/s1
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| InChIKey |
OBLRCVJYEVPYSE-QZFRBBJGSA-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