General Information of the Compound
| Compound ID |
CP0919107
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(Cpa), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C74H92Cl2N18O14
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| Molecular Weight |
1528.568
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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](Cc3ccc(Cl)cc3)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/C74H92Cl2N18O14/c1-40(2)31-53-67(102)88-52-26-29-81-64(99)54(33-42-15-20-48(75)21-16-42)85-61(96)25-24-51(66(101)86-50(65(100)89-53)12-7-28-82-74(78)79)87-71(106)58(37-62(97)83-39-59(63(77)98)93-72(107)60-13-8-30-94(60)73(52)108)92-70(105)57(36-45-9-6-27-80-38-45)91-69(104)56(34-43-17-22-49(76)23-18-43)90-68(103)55(84-41(3)95)35-44-14-19-46-10-4-5-11-47(46)32-44/h4-6,9-11,14-23,27,32,38,40,50-60H,7-8,12-13,24-26,28-31,33-37,39H2,1-3H3,(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)/t50-,51+,52+,53+,54+,55-,56-,57-,58+,59+,60+/m1/s1
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| InChIKey |
BWIRLTFDQRYWIY-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