General Information of the Compound
| Compound ID |
CP0943297
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| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Asp(Phe), D Arg, Leu, Dbu, Pro, Dpr]GnRH
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| Structure |
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| Formula |
C73H91ClN18O14
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| Molecular Weight |
1480.096
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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)C[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/C73H91ClN18O14/c1-40(2)30-51-65(99)85-50-25-28-79-63(97)52(32-42-12-5-4-6-13-42)83-61(95)37-57(69(103)84-49(64(98)86-51)17-10-27-80-73(76)77)90-70(104)56(36-60(94)81-39-58(62(75)96)91-71(105)59-18-11-29-92(59)72(50)106)89-68(102)55(35-45-14-9-26-78-38-45)88-67(101)54(33-43-20-23-48(74)24-21-43)87-66(100)53(82-41(3)93)34-44-19-22-46-15-7-8-16-47(46)31-44/h4-9,12-16,19-24,26,31,38,40,49-59H,10-11,17-18,25,27-30,32-37,39H2,1-3H3,(H2,75,96)(H,79,97)(H,81,94)(H,82,93)(H,83,95)(H,84,103)(H,85,99)(H,86,98)(H,87,100)(H,88,101)(H,89,102)(H,90,104)(H,91,105)(H4,76,77,80)/t49-,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+/m1/s1
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| InChIKey |
RWNAHNZAISKAMH-GKSHVUOSSA-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